2-(3-sulfanylphenyl)decanoic acid

C16H24O2S — CID 150411220

IUPAC2-(3-sulfanylphenyl)decanoic acid
SMILESCCCCCCCCC(C(=O)O)c1cccc(S)c1
InChIInChI=1S/C16H24O2S/c1-2-3-4-5-6-7-11-15(16(17)18)13-9-8-10-14(19)12-13/h8-10,12,15,19H,2-7,11H2,1H3,(H,17,18)
InChIKeyHFVASAAYMYQVBK-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.89
Rot. Bonds9

About 2-(3-sulfanylphenyl)decanoic acid

2-(3-sulfanylphenyl)decanoic acid (PubChem CID 150411220) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 2-(3-sulfanylphenyl)decanoic acid.

Molecular Properties

Compound Name2-(3-sulfanylphenyl)decanoic acid
PubChem CID150411220
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name2-(3-sulfanylphenyl)decanoic acid
SMILESCCCCCCCCC(C(=O)O)c1cccc(S)c1
InChIInChI=1S/C16H24O2S/c1-2-3-4-5-6-7-11-15(16(17)18)13-9-8-10-14(19)12-13/h8-10,12,15,19H,2-7,11H2,1H3,(H,17,18)
InChIKeyHFVASAAYMYQVBK-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-sulfanylphenyl)butanoic acid
CID 22341621
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CID 67642354
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2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-phenyloctadecanoate
CID 22742145
2-phenyloctadecanoyl chloride
CID 154195260
2-(4-formylphenyl)octanoic acid
CID 141188733
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
CID 22788984
2-(3-aminophenyl)pentanoic acid
CID 119088607
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylphenyl)decanoic acid?
The IUPAC name of 2-(3-sulfanylphenyl)decanoic acid (CID 150411220) is 2-(3-sulfanylphenyl)decanoic acid.
What is the SMILES notation for 2-(3-sulfanylphenyl)decanoic acid?
The canonical SMILES for 2-(3-sulfanylphenyl)decanoic acid is CCCCCCCCC(C(=O)O)c1cccc(S)c1.
What is the InChIKey of 2-(3-sulfanylphenyl)decanoic acid?
The InChIKey is HFVASAAYMYQVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-2-3-4-5-6-7-11-15(16(17)18)13-9-8-10-14(19)12-13/h8-10,12,15,19H,2-7,11H2,1H3,(H,17,18).
What are the key properties of 2-(3-sulfanylphenyl)decanoic acid?
2-(3-sulfanylphenyl)decanoic acid has a molecular weight of 280.43 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylphenyl)decanoic acid is sourced from PubChem (CID 150411220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).