2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol

C20H32OS — CID 15296132

IUPAC2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol
SMILESCC(C)(C)c1cc(SC2CCCCC2O)cc(C(C)(C)C)c1
InChIInChI=1S/C20H32OS/c1-19(2,3)14-11-15(20(4,5)6)13-16(12-14)22-18-10-8-7-9-17(18)21/h11-13,17-18,21H,7-10H2,1-6H3
InChIKeyAULSMIHLNYTBAN-UHFFFAOYSA-N
MW320.54 g/mol
LogP5.68
Rot. Bonds2

About 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol

2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol (PubChem CID 15296132) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol
PubChem CID15296132
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol
SMILESCC(C)(C)c1cc(SC2CCCCC2O)cc(C(C)(C)C)c1
InChIInChI=1S/C20H32OS/c1-19(2,3)14-11-15(20(4,5)6)13-16(12-14)22-18-10-8-7-9-17(18)21/h11-13,17-18,21H,7-10H2,1-6H3
InChIKeyAULSMIHLNYTBAN-UHFFFAOYSA-N
XLogP5.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol?
The IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol (CID 15296132) is 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol is CC(C)(C)c1cc(SC2CCCCC2O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol?
The InChIKey is AULSMIHLNYTBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32OS/c1-19(2,3)14-11-15(20(4,5)6)13-16(12-14)22-18-10-8-7-9-17(18)21/h11-13,17-18,21H,7-10H2,1-6H3.
What are the key properties of 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol?
2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol has a molecular weight of 320.54 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)sulfanylcyclohexan-1-ol is sourced from PubChem (CID 15296132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).