4-(cyclohexylsulfanylmethyl)benzoic acid

C14H18O2S — CID 802197

IUPAC4-(cyclohexylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSC2CCCCC2)cc1
InChIInChI=1S/C14H18O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,15,16)
InChIKeyHNCXKUNNLIGFOT-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.95
Rot. Bonds4

About 4-(cyclohexylsulfanylmethyl)benzoic acid

4-(cyclohexylsulfanylmethyl)benzoic acid (PubChem CID 802197) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-(cyclohexylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(cyclohexylsulfanylmethyl)benzoic acid
PubChem CID802197
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name4-(cyclohexylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSC2CCCCC2)cc1
InChIInChI=1S/C14H18O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,15,16)
InChIKeyHNCXKUNNLIGFOT-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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(cyclohexylsulfanylmethyl)benzoic acid (CID 802197) is 4-(cyclohexylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(cyclohexylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(cyclohexylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSC2CCCCC2)cc1.
What is the InChIKey of 4-(cyclohexylsulfanylmethyl)benzoic acid?
The InChIKey is HNCXKUNNLIGFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,15,16).
What are the key properties of 4-(cyclohexylsulfanylmethyl)benzoic acid?
4-(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 4-(cyclohexylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 802197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).