2-(sulfanylmethyl)butanoate

C5H9O2S- — CID 22075698

IUPAC2-(sulfanylmethyl)butanoate
SMILESCCC(CS)C(=O)[O-]
InChIInChI=1S/C5H10O2S/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H,6,7)/p-1
InChIKeyGOSBUVMCOAWATC-UHFFFAOYSA-M
MW133.19 g/mol
LogP-0.31
Rot. Bonds3

About 2-(sulfanylmethyl)butanoate

2-(sulfanylmethyl)butanoate (PubChem CID 22075698) has the molecular formula C5H9O2S- and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-(sulfanylmethyl)butanoate.

Molecular Properties

Compound Name2-(sulfanylmethyl)butanoate
PubChem CID22075698
Molecular FormulaC5H9O2S-
Molecular Weight133.19 g/mol
Exact Mass133.03
IUPAC Name2-(sulfanylmethyl)butanoate
SMILESCCC(CS)C(=O)[O-]
InChIInChI=1S/C5H10O2S/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H,6,7)/p-1
InChIKeyGOSBUVMCOAWATC-UHFFFAOYSA-M
XLogP-0.31
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-mercapto-2-methylbutanoate
CID 20656016
3-Methyl-2-sulfanylbutanoic acid
CID 13662425
2-(Mercaptomethyl)butanoic Acid
CID 10011940
Methyl 3-methyl-2-sulfanylbutanoate
CID 12425082
3-Mercaptobutanoate
CID 18377884
Thio-ethyl butyric acid
CID 87450134
Thiomethyl 3-methylbutanoate
CID 88698219
Dimethyl-sulfoniopropionate
CID 129662271
2-(Methyl)dimethyl-sulfoniopropionate
CID 129676012
b-Dimethyl-sulphoniopropionate
CID 129690634
Thioethyl isopentanoate
CID 129720529
3-Fluoropropylsulfanyl 3-methylbutanoate
CID 174648397

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)butanoate?
The IUPAC name of 2-(sulfanylmethyl)butanoate (CID 22075698) is 2-(sulfanylmethyl)butanoate.
What is the SMILES notation for 2-(sulfanylmethyl)butanoate?
The canonical SMILES for 2-(sulfanylmethyl)butanoate is CCC(CS)C(=O)[O-].
What is the InChIKey of 2-(sulfanylmethyl)butanoate?
The InChIKey is GOSBUVMCOAWATC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2S/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H,6,7)/p-1.
What are the key properties of 2-(sulfanylmethyl)butanoate?
2-(sulfanylmethyl)butanoate has a molecular weight of 133.19 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)butanoate is sourced from PubChem (CID 22075698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).