3-(3-cyclohexylsulfanylpropoxy)benzoic acid

C16H22O3S — CID 63529816

IUPAC3-(3-cyclohexylsulfanylpropoxy)benzoic acid
SMILESO=C(O)c1cccc(OCCCSC2CCCCC2)c1
InChIInChI=1S/C16H22O3S/c17-16(18)13-6-4-7-14(12-13)19-10-5-11-20-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H,17,18)
InChIKeyPVUVHUBIUIXERI-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.22
Rot. Bonds7

About 3-(3-cyclohexylsulfanylpropoxy)benzoic acid

3-(3-cyclohexylsulfanylpropoxy)benzoic acid (PubChem CID 63529816) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-(3-cyclohexylsulfanylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-cyclohexylsulfanylpropoxy)benzoic acid
PubChem CID63529816
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-(3-cyclohexylsulfanylpropoxy)benzoic acid
SMILESO=C(O)c1cccc(OCCCSC2CCCCC2)c1
InChIInChI=1S/C16H22O3S/c17-16(18)13-6-4-7-14(12-13)19-10-5-11-20-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H,17,18)
InChIKeyPVUVHUBIUIXERI-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.22
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-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387
4-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115753
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 76908963
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
CID 63066891
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylsulfanylpropoxy)benzoic acid?
The IUPAC name of 3-(3-cyclohexylsulfanylpropoxy)benzoic acid (CID 63529816) is 3-(3-cyclohexylsulfanylpropoxy)benzoic acid.
What is the SMILES notation for 3-(3-cyclohexylsulfanylpropoxy)benzoic acid?
The canonical SMILES for 3-(3-cyclohexylsulfanylpropoxy)benzoic acid is O=C(O)c1cccc(OCCCSC2CCCCC2)c1.
What is the InChIKey of 3-(3-cyclohexylsulfanylpropoxy)benzoic acid?
The InChIKey is PVUVHUBIUIXERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c17-16(18)13-6-4-7-14(12-13)19-10-5-11-20-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H,17,18).
What are the key properties of 3-(3-cyclohexylsulfanylpropoxy)benzoic acid?
3-(3-cyclohexylsulfanylpropoxy)benzoic acid has a molecular weight of 294.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylsulfanylpropoxy)benzoic acid is sourced from PubChem (CID 63529816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).