4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol

C18H20O2S — CID 22337810

IUPAC4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol
SMILESOc1ccc(C2CCC(Sc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C18H20O2S/c19-14-8-11-17(18(20)12-14)13-6-9-16(10-7-13)21-15-4-2-1-3-5-15/h1-5,8,11-13,16,19-20H,6-7,9-10H2
InChIKeyBAGFDCMEFJAKBE-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.92
Rot. Bonds3

About 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol

4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol (PubChem CID 22337810) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol
PubChem CID22337810
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol
SMILESOc1ccc(C2CCC(Sc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C18H20O2S/c19-14-8-11-17(18(20)12-14)13-6-9-16(10-7-13)21-15-4-2-1-3-5-15/h1-5,8,11-13,16,19-20H,6-7,9-10H2
InChIKeyBAGFDCMEFJAKBE-UHFFFAOYSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol?
The IUPAC name of 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol (CID 22337810) is 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol.
What is the SMILES notation for 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol?
The canonical SMILES for 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol is Oc1ccc(C2CCC(Sc3ccccc3)CC2)c(O)c1.
What is the InChIKey of 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol?
The InChIKey is BAGFDCMEFJAKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c19-14-8-11-17(18(20)12-14)13-6-9-16(10-7-13)21-15-4-2-1-3-5-15/h1-5,8,11-13,16,19-20H,6-7,9-10H2.
What are the key properties of 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol?
4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol has a molecular weight of 300.42 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol is sourced from PubChem (CID 22337810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).