3-(2-hydroxytetradecylsulfanyl)propanoic acid

C17H34O3S — CID 3020348

IUPAC3-(2-hydroxytetradecylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCCC(O)CSCCC(=O)O
InChIInChI=1S/C17H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)15-21-14-13-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
InChIKeyBDJVDTNFHGGXPZ-UHFFFAOYSA-N
MW318.52 g/mol
LogP4.87
Rot. Bonds16

About 3-(2-hydroxytetradecylsulfanyl)propanoic acid

3-(2-hydroxytetradecylsulfanyl)propanoic acid (PubChem CID 3020348) has the molecular formula C17H34O3S and a molecular weight of 318.52 g/mol. Its IUPAC name is 3-(2-hydroxytetradecylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-hydroxytetradecylsulfanyl)propanoic acid
PubChem CID3020348
Molecular FormulaC17H34O3S
Molecular Weight318.52 g/mol
Exact Mass318.22
IUPAC Name3-(2-hydroxytetradecylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCCC(O)CSCCC(=O)O
InChIInChI=1S/C17H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)15-21-14-13-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
InChIKeyBDJVDTNFHGGXPZ-UHFFFAOYSA-N
XLogP4.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxytetradecylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-hydroxytetradecylsulfanyl)propanoic acid (CID 3020348) is 3-(2-hydroxytetradecylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-hydroxytetradecylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-hydroxytetradecylsulfanyl)propanoic acid is CCCCCCCCCCCCC(O)CSCCC(=O)O.
What is the InChIKey of 3-(2-hydroxytetradecylsulfanyl)propanoic acid?
The InChIKey is BDJVDTNFHGGXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)15-21-14-13-17(19)20/h16,18H,2-15H2,1H3,(H,19,20).
What are the key properties of 3-(2-hydroxytetradecylsulfanyl)propanoic acid?
3-(2-hydroxytetradecylsulfanyl)propanoic acid has a molecular weight of 318.52 g/mol, XLogP of 4.87, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxytetradecylsulfanyl)propanoic acid is sourced from PubChem (CID 3020348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).