3-sulfanylbutanoate

C4H7O2S- — CID 18377884

IUPAC3-sulfanylbutanoate
SMILESCC(S)CC(=O)[O-]
InChIInChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)/p-1
InChIKeyRQPNXPWEGVCPCX-UHFFFAOYSA-M
MW119.16 g/mol
LogP-0.56
Rot. Bonds2

About 3-sulfanylbutanoate

3-sulfanylbutanoate (PubChem CID 18377884) has the molecular formula C4H7O2S- and a molecular weight of 119.16 g/mol. Its IUPAC name is 3-sulfanylbutanoate.

Molecular Properties

Compound Name3-sulfanylbutanoate
PubChem CID18377884
Molecular FormulaC4H7O2S-
Molecular Weight119.16 g/mol
Exact Mass119.02
IUPAC Name3-sulfanylbutanoate
SMILESCC(S)CC(=O)[O-]
InChIInChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)/p-1
InChIKeyRQPNXPWEGVCPCX-UHFFFAOYSA-M
XLogP-0.56
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylbutanoate?
The IUPAC name of 3-sulfanylbutanoate (CID 18377884) is 3-sulfanylbutanoate.
What is the SMILES notation for 3-sulfanylbutanoate?
The canonical SMILES for 3-sulfanylbutanoate is CC(S)CC(=O)[O-].
What is the InChIKey of 3-sulfanylbutanoate?
The InChIKey is RQPNXPWEGVCPCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)/p-1.
What are the key properties of 3-sulfanylbutanoate?
3-sulfanylbutanoate has a molecular weight of 119.16 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylbutanoate is sourced from PubChem (CID 18377884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).