2-(2-hydroxytetradecylsulfanyl)acetic acid

C16H32O3S — CID 3020346

IUPAC2-(2-hydroxytetradecylsulfanyl)acetic acid
SMILESCCCCCCCCCCCCC(O)CSCC(=O)O
InChIInChI=1S/C16H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-20-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKeyQVLFKHLAOKXTEM-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.48
Rot. Bonds15

About 2-(2-hydroxytetradecylsulfanyl)acetic acid

2-(2-hydroxytetradecylsulfanyl)acetic acid (PubChem CID 3020346) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is 2-(2-hydroxytetradecylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2-hydroxytetradecylsulfanyl)acetic acid
PubChem CID3020346
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Name2-(2-hydroxytetradecylsulfanyl)acetic acid
SMILESCCCCCCCCCCCCC(O)CSCC(=O)O
InChIInChI=1S/C16H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-20-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKeyQVLFKHLAOKXTEM-UHFFFAOYSA-N
XLogP4.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.48
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 2-(2-hydroxytetradecylsulfanyl)acetic acid?
The IUPAC name of 2-(2-hydroxytetradecylsulfanyl)acetic acid (CID 3020346) is 2-(2-hydroxytetradecylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2-hydroxytetradecylsulfanyl)acetic acid?
The canonical SMILES for 2-(2-hydroxytetradecylsulfanyl)acetic acid is CCCCCCCCCCCCC(O)CSCC(=O)O.
What is the InChIKey of 2-(2-hydroxytetradecylsulfanyl)acetic acid?
The InChIKey is QVLFKHLAOKXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-20-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19).
What are the key properties of 2-(2-hydroxytetradecylsulfanyl)acetic acid?
2-(2-hydroxytetradecylsulfanyl)acetic acid has a molecular weight of 304.50 g/mol, XLogP of 4.48, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxytetradecylsulfanyl)acetic acid is sourced from PubChem (CID 3020346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).