9-cyclohexyl-6,9-dimethylxanthene-3-thiol

C21H24OS — CID 155358216

IUPAC9-cyclohexyl-6,9-dimethylxanthene-3-thiol
SMILESCc1ccc2c(c1)Oc1cc(S)ccc1C2(C)C1CCCCC1
InChIInChI=1S/C21H24OS/c1-14-8-10-17-19(12-14)22-20-13-16(23)9-11-18(20)21(17,2)15-6-4-3-5-7-15/h8-13,15,23H,3-7H2,1-2H3
InChIKeyGWGLDXUNDYFIHR-UHFFFAOYSA-N
MW324.49 g/mol
LogP6.28
Rot. Bonds1

About 9-cyclohexyl-6,9-dimethylxanthene-3-thiol

9-cyclohexyl-6,9-dimethylxanthene-3-thiol (PubChem CID 155358216) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 9-cyclohexyl-6,9-dimethylxanthene-3-thiol.

Molecular Properties

Compound Name9-cyclohexyl-6,9-dimethylxanthene-3-thiol
PubChem CID155358216
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Name9-cyclohexyl-6,9-dimethylxanthene-3-thiol
SMILESCc1ccc2c(c1)Oc1cc(S)ccc1C2(C)C1CCCCC1
InChIInChI=1S/C21H24OS/c1-14-8-10-17-19(12-14)22-20-13-16(23)9-11-18(20)21(17,2)15-6-4-3-5-7-15/h8-13,15,23H,3-7H2,1-2H3
InChIKeyGWGLDXUNDYFIHR-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-6,9-dimethylxanthene-3-thiol?
The IUPAC name of 9-cyclohexyl-6,9-dimethylxanthene-3-thiol (CID 155358216) is 9-cyclohexyl-6,9-dimethylxanthene-3-thiol.
What is the SMILES notation for 9-cyclohexyl-6,9-dimethylxanthene-3-thiol?
The canonical SMILES for 9-cyclohexyl-6,9-dimethylxanthene-3-thiol is Cc1ccc2c(c1)Oc1cc(S)ccc1C2(C)C1CCCCC1.
What is the InChIKey of 9-cyclohexyl-6,9-dimethylxanthene-3-thiol?
The InChIKey is GWGLDXUNDYFIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24OS/c1-14-8-10-17-19(12-14)22-20-13-16(23)9-11-18(20)21(17,2)15-6-4-3-5-7-15/h8-13,15,23H,3-7H2,1-2H3.
What are the key properties of 9-cyclohexyl-6,9-dimethylxanthene-3-thiol?
9-cyclohexyl-6,9-dimethylxanthene-3-thiol has a molecular weight of 324.49 g/mol, XLogP of 6.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-6,9-dimethylxanthene-3-thiol is sourced from PubChem (CID 155358216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).