3-(cyclohexylsulfanylmethyl)benzoic acid

C14H18O2S — CID 28914135

IUPAC3-(cyclohexylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSC2CCCCC2)c1
InChIInChI=1S/C14H18O2S/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H,15,16)
InChIKeyIBJAGEZUEWJHDZ-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.95
Rot. Bonds4

About 3-(cyclohexylsulfanylmethyl)benzoic acid

3-(cyclohexylsulfanylmethyl)benzoic acid (PubChem CID 28914135) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)benzoic acid
PubChem CID28914135
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-(cyclohexylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSC2CCCCC2)c1
InChIInChI=1S/C14H18O2S/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H,15,16)
InChIKeyIBJAGEZUEWJHDZ-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid
CID 84750863
3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387
3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid
CID 63115226
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
CID 55179254
2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119329252
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)benzoic acid (CID 28914135) is 3-(cyclohexylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)benzoic acid is O=C(O)c1cccc(CSC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)benzoic acid?
The InChIKey is IBJAGEZUEWJHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H,15,16).
What are the key properties of 3-(cyclohexylsulfanylmethyl)benzoic acid?
3-(cyclohexylsulfanylmethyl)benzoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 28914135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).