3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol

C25H38O2S — CID 142199644

IUPAC3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol
SMILESCC1CC2CC(C)C(O)(OCC3CCC(CSc4ccccc4)CC3)C(C1)C2
InChIInChI=1S/C25H38O2S/c1-18-12-22-14-19(2)25(26,23(13-18)15-22)27-16-20-8-10-21(11-9-20)17-28-24-6-4-3-5-7-24/h3-7,18-23,26H,8-17H2,1-2H3
InChIKeyXUZXUCKKUMFFCF-UHFFFAOYSA-N
MW402.64 g/mol
LogP6.38
Rot. Bonds6

About 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol

3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol (PubChem CID 142199644) has the molecular formula C25H38O2S and a molecular weight of 402.64 g/mol. Its IUPAC name is 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol.

Molecular Properties

Compound Name3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol
PubChem CID142199644
Molecular FormulaC25H38O2S
Molecular Weight402.64 g/mol
Exact Mass402.26
IUPAC Name3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol
SMILESCC1CC2CC(C)C(O)(OCC3CCC(CSc4ccccc4)CC3)C(C1)C2
InChIInChI=1S/C25H38O2S/c1-18-12-22-14-19(2)25(26,23(13-18)15-22)27-16-20-8-10-21(11-9-20)17-28-24-6-4-3-5-7-24/h3-7,18-23,26H,8-17H2,1-2H3
InChIKeyXUZXUCKKUMFFCF-UHFFFAOYSA-N
XLogP6.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
CID 14106308
6-Methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11279444
4-[4-[4-[1-(2-Phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol
CID 58789618
4-[4-[4-(5-Phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol
CID 140529982
[4-[4-(4-Hydroxycyclohexyl)-6-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]octan-2-yl]cyclohexyl] acetate
CID 145843920
(1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol
CID 11046615

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol?
The IUPAC name of 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol (CID 142199644) is 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol.
What is the SMILES notation for 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol?
The canonical SMILES for 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol is CC1CC2CC(C)C(O)(OCC3CCC(CSc4ccccc4)CC3)C(C1)C2.
What is the InChIKey of 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol?
The InChIKey is XUZXUCKKUMFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2S/c1-18-12-22-14-19(2)25(26,23(13-18)15-22)27-16-20-8-10-21(11-9-20)17-28-24-6-4-3-5-7-24/h3-7,18-23,26H,8-17H2,1-2H3.
What are the key properties of 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol?
3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol has a molecular weight of 402.64 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol is sourced from PubChem (CID 142199644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).