2-phenylsulfanyltetradecanoic acid

C20H32O2S — CID 15555175

IUPAC2-phenylsulfanyltetradecanoic acid
SMILESCCCCCCCCCCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C20H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-19(20(21)22)23-18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,21,22)
InChIKeyAVAGAJAEWNVBPD-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.54
Rot. Bonds14

About 2-phenylsulfanyltetradecanoic acid

2-phenylsulfanyltetradecanoic acid (PubChem CID 15555175) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is 2-phenylsulfanyltetradecanoic acid.

Molecular Properties

Compound Name2-phenylsulfanyltetradecanoic acid
PubChem CID15555175
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name2-phenylsulfanyltetradecanoic acid
SMILESCCCCCCCCCCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C20H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-19(20(21)22)23-18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,21,22)
InChIKeyAVAGAJAEWNVBPD-UHFFFAOYSA-N
XLogP6.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
CID 18431257
methyl 2-phenylsulfanylhexanoate
CID 12957041
pentadecan-3-ylsulfanylbenzene
CID 22237783
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
(Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium
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3-phenylsulfanylhexan-2-one
CID 11117277

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyltetradecanoic acid?
The IUPAC name of 2-phenylsulfanyltetradecanoic acid (CID 15555175) is 2-phenylsulfanyltetradecanoic acid.
What is the SMILES notation for 2-phenylsulfanyltetradecanoic acid?
The canonical SMILES for 2-phenylsulfanyltetradecanoic acid is CCCCCCCCCCCCC(Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-phenylsulfanyltetradecanoic acid?
The InChIKey is AVAGAJAEWNVBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-19(20(21)22)23-18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,21,22).
What are the key properties of 2-phenylsulfanyltetradecanoic acid?
2-phenylsulfanyltetradecanoic acid has a molecular weight of 336.54 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyltetradecanoic acid is sourced from PubChem (CID 15555175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).