2-methylsulfanylpropanethioic S-acid

C4H8OS2 — CID 150375573

IUPAC2-methylsulfanylpropanethioic S-acid
SMILESCSC(C)C(=O)S
InChIInChI=1S/C4H8OS2/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyGYPWVJTWOBMNBL-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.19
Rot. Bonds2

About 2-methylsulfanylpropanethioic S-acid

2-methylsulfanylpropanethioic S-acid (PubChem CID 150375573) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 2-methylsulfanylpropanethioic S-acid.

Molecular Properties

Compound Name2-methylsulfanylpropanethioic S-acid
PubChem CID150375573
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name2-methylsulfanylpropanethioic S-acid
SMILESCSC(C)C(=O)S
InChIInChI=1S/C4H8OS2/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyGYPWVJTWOBMNBL-UHFFFAOYSA-N
XLogP1.19
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2-methylsulfanylpropanoate
CID 88802261
N-methyl-2-methylsulfanylpropanamide
CID 55208447
tris(2-methylsulfanylpropanoate);methyltin(3+)
CID 162043920
methylsulfanylmethanethioic S-acid
CID 13063886
carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane
CID 174664994
(2S)-2-aminopropanethioic S-acid;hydrochloride
CID 88799460
5-methylsulfanyl-4-oxohexanoic acid
CID 57297622
2-(2-methylsulfanylpropanoylamino)propanoic acid
CID 22950848
2-methyl-N-[2-(2-methylsulfanylpropanoylamino)ethyl]propanamide
CID 71941856
2-methylsulfanyl-N-propylpropanamide
CID 131085433
azane;2-(1-carboxyethyldisulfanyl)propanoic acid
CID 173332153
3-methylsulfanylbutanoyl chloride
CID 13041005

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpropanethioic S-acid?
The IUPAC name of 2-methylsulfanylpropanethioic S-acid (CID 150375573) is 2-methylsulfanylpropanethioic S-acid.
What is the SMILES notation for 2-methylsulfanylpropanethioic S-acid?
The canonical SMILES for 2-methylsulfanylpropanethioic S-acid is CSC(C)C(=O)S.
What is the InChIKey of 2-methylsulfanylpropanethioic S-acid?
The InChIKey is GYPWVJTWOBMNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6).
What are the key properties of 2-methylsulfanylpropanethioic S-acid?
2-methylsulfanylpropanethioic S-acid has a molecular weight of 136.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpropanethioic S-acid is sourced from PubChem (CID 150375573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).