CC(=O)CC(CSC(C)=O)C(O)=S
名称: 2-(acetylsulfanylmethyl)-4-oxopentanethioic S-acid
SMILES: CC(=O)CC(CSC(C)=O)C(O)=S

Molecular Processing

Molecular formula
C8H12O3S2
Molecular weight
220.31
Exact mass
220.0228
XLogP
1.75
TPSA
54.37
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
13
Rings
0
Aromatic rings
0
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.625
Molar refractivity
57.15

Supplementary Information

InChIKey: XGZCGDFFLQLSQH-UHFFFAOYSA-N
同義語
SCHEMBL11430840SCHEMBL11430844XGZCGDFFLQLSQH-UHFFFAOYSA-N2-(acetylthiomethyl)-3-acetylthiopropanoic acid
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