3-(2-cyclohexylsulfanylethoxy)benzoic acid

C15H20O3S — CID 60874387

IUPAC3-(2-cyclohexylsulfanylethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCCSC2CCCCC2)c1
InChIInChI=1S/C15H20O3S/c16-15(17)12-5-4-6-13(11-12)18-9-10-19-14-7-2-1-3-8-14/h4-6,11,14H,1-3,7-10H2,(H,16,17)
InChIKeyCWAZIPURXQLZQP-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.83
Rot. Bonds6

About 3-(2-cyclohexylsulfanylethoxy)benzoic acid

3-(2-cyclohexylsulfanylethoxy)benzoic acid (PubChem CID 60874387) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-(2-cyclohexylsulfanylethoxy)benzoic acid.

Molecular Properties

Compound Name3-(2-cyclohexylsulfanylethoxy)benzoic acid
PubChem CID60874387
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name3-(2-cyclohexylsulfanylethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCCSC2CCCCC2)c1
InChIInChI=1S/C15H20O3S/c16-15(17)12-5-4-6-13(11-12)18-9-10-19-14-7-2-1-3-8-14/h4-6,11,14H,1-3,7-10H2,(H,16,17)
InChIKeyCWAZIPURXQLZQP-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 76908963
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
4-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115753
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylsulfanylethoxy)benzoic acid?
The IUPAC name of 3-(2-cyclohexylsulfanylethoxy)benzoic acid (CID 60874387) is 3-(2-cyclohexylsulfanylethoxy)benzoic acid.
What is the SMILES notation for 3-(2-cyclohexylsulfanylethoxy)benzoic acid?
The canonical SMILES for 3-(2-cyclohexylsulfanylethoxy)benzoic acid is O=C(O)c1cccc(OCCSC2CCCCC2)c1.
What is the InChIKey of 3-(2-cyclohexylsulfanylethoxy)benzoic acid?
The InChIKey is CWAZIPURXQLZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c16-15(17)12-5-4-6-13(11-12)18-9-10-19-14-7-2-1-3-8-14/h4-6,11,14H,1-3,7-10H2,(H,16,17).
What are the key properties of 3-(2-cyclohexylsulfanylethoxy)benzoic acid?
3-(2-cyclohexylsulfanylethoxy)benzoic acid has a molecular weight of 280.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylsulfanylethoxy)benzoic acid is sourced from PubChem (CID 60874387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).