3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid

C9H16O3S — CID 58205269

IUPAC3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCCC1CO1
InChIInChI=1S/C9H16O3S/c10-9(11)4-6-13-5-2-1-3-8-7-12-8/h8H,1-7H2,(H,10,11)
InChIKeyWJKPCRKTEPGNIT-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.76
Rot. Bonds8

About 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid

3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid (PubChem CID 58205269) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid
PubChem CID58205269
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCCC1CO1
InChIInChI=1S/C9H16O3S/c10-9(11)4-6-13-5-2-1-3-8-7-12-8/h8H,1-7H2,(H,10,11)
InChIKeyWJKPCRKTEPGNIT-UHFFFAOYSA-N
XLogP1.76
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid?
The IUPAC name of 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid (CID 58205269) is 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid?
The canonical SMILES for 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid is O=C(O)CCSCCCCC1CO1.
What is the InChIKey of 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid?
The InChIKey is WJKPCRKTEPGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c10-9(11)4-6-13-5-2-1-3-8-7-12-8/h8H,1-7H2,(H,10,11).
What are the key properties of 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid?
3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxiran-2-yl)butylsulfanyl]propanoic acid is sourced from PubChem (CID 58205269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).