2-sulfanylbutanoic acid

C8H16O4S2 — CID 159730662

IUPAC2-sulfanylbutanoic acid
SMILESCCC(S)C(=O)O.CCC(S)C(=O)O
InChIInChI=1S/2C4H8O2S/c2*1-2-3(7)4(5)6/h2*3,7H,2H2,1H3,(H,5,6)
InChIKeyNBERUNDDXQSTKS-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.56
Rot. Bonds4

About 2-sulfanylbutanoic acid

2-sulfanylbutanoic acid (PubChem CID 159730662) has the molecular formula C8H16O4S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-sulfanylbutanoic acid
PubChem CID159730662
Molecular FormulaC8H16O4S2
Molecular Weight240.35 g/mol
Exact Mass240.05
IUPAC Name2-sulfanylbutanoic acid
SMILESCCC(S)C(=O)O.CCC(S)C(=O)O
InChIInChI=1S/2C4H8O2S/c2*1-2-3(7)4(5)6/h2*3,7H,2H2,1H3,(H,5,6)
InChIKeyNBERUNDDXQSTKS-UHFFFAOYSA-N
XLogP1.56
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylacetic acid;2-sulfanylbutanoic acid
CID 87126143
4-ethyl-2-sulfanylhexanoic acid
CID 62314700
2-oxo-3-sulfanylpentanoic acid
CID 19937134
2-sulfanylicosanoic acid
CID 18417186
(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
2-ethyl-3-sulfanylpentanoic acid
CID 175195304
propanoic acid;bis(2-sulfanylhexanoic acid)
CID 157203259
2-sulfanylbutanehydrazide
CID 63590292
2-sulfanyl-N-(sulfanylmethyl)butanamide
CID 86074601
5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid
CID 90767518
CID 170842918
CID 170842918
(2S)-2-sulfanylpentanedioic acid
CID 87305291

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylbutanoic acid?
The IUPAC name of 2-sulfanylbutanoic acid (CID 159730662) is 2-sulfanylbutanoic acid.
What is the SMILES notation for 2-sulfanylbutanoic acid?
The canonical SMILES for 2-sulfanylbutanoic acid is CCC(S)C(=O)O.CCC(S)C(=O)O.
What is the InChIKey of 2-sulfanylbutanoic acid?
The InChIKey is NBERUNDDXQSTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2S/c2*1-2-3(7)4(5)6/h2*3,7H,2H2,1H3,(H,5,6).
What are the key properties of 2-sulfanylbutanoic acid?
2-sulfanylbutanoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylbutanoic acid is sourced from PubChem (CID 159730662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).