11-phenylsulfanylundecanoic acid

C17H26O2S — CID 4109674

IUPAC11-phenylsulfanylundecanoic acid
SMILESO=C(O)CCCCCCCCCCSc1ccccc1
InChIInChI=1S/C17H26O2S/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)
InChIKeyBPYSWIMKOZCXIH-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.37
Rot. Bonds12

About 11-phenylsulfanylundecanoic acid

11-phenylsulfanylundecanoic acid (PubChem CID 4109674) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 11-phenylsulfanylundecanoic acid.

Molecular Properties

Compound Name11-phenylsulfanylundecanoic acid
PubChem CID4109674
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name11-phenylsulfanylundecanoic acid
SMILESO=C(O)CCCCCCCCCCSc1ccccc1
InChIInChI=1S/C17H26O2S/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)
InChIKeyBPYSWIMKOZCXIH-UHFFFAOYSA-N
XLogP5.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.37
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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CID 139664242
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
CID 68913121
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778
4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
CID 158882439
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031

Frequently Asked Questions

What is the IUPAC name of 11-phenylsulfanylundecanoic acid?
The IUPAC name of 11-phenylsulfanylundecanoic acid (CID 4109674) is 11-phenylsulfanylundecanoic acid.
What is the SMILES notation for 11-phenylsulfanylundecanoic acid?
The canonical SMILES for 11-phenylsulfanylundecanoic acid is O=C(O)CCCCCCCCCCSc1ccccc1.
What is the InChIKey of 11-phenylsulfanylundecanoic acid?
The InChIKey is BPYSWIMKOZCXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19).
What are the key properties of 11-phenylsulfanylundecanoic acid?
11-phenylsulfanylundecanoic acid has a molecular weight of 294.46 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenylsulfanylundecanoic acid is sourced from PubChem (CID 4109674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).