3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene

C20H34S — CID 163477720

IUPAC3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene
SMILESCC1C=CC(C(SC2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C20H34S/c1-16-12-14-18(15-13-16)20(17-8-4-2-5-9-17)21-19-10-6-3-7-11-19/h12,14,16-20H,2-11,13,15H2,1H3
InChIKeyCBWPWKFWGMGIFC-UHFFFAOYSA-N
MW306.56 g/mol
LogP6.60
Rot. Bonds4

About 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene

3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene (PubChem CID 163477720) has the molecular formula C20H34S and a molecular weight of 306.56 g/mol. Its IUPAC name is 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene.

Molecular Properties

Compound Name3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene
PubChem CID163477720
Molecular FormulaC20H34S
Molecular Weight306.56 g/mol
Exact Mass306.24
IUPAC Name3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene
SMILESCC1C=CC(C(SC2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C20H34S/c1-16-12-14-18(15-13-16)20(17-8-4-2-5-9-17)21-19-10-6-3-7-11-19/h12,14,16-20H,2-11,13,15H2,1H3
InChIKeyCBWPWKFWGMGIFC-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3,5-Dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-lambda4-sulfane
CID 167148406
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
4,8-Dibutylidene-2-thiaadamantane
CID 6428490
5-(2-Butylsulfanylethyl)bicyclo[2.2.2]oct-2-ene
CID 20649977
5-(3-Butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene
CID 20649978
6-[4-(4-methylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-thiopyran
CID 21363207
3-[3-(Cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene
CID 67967930
1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene
CID 70648240
3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene
CID 70994697
3-Methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene
CID 71052556
(7Z)-4-ethenyl-5-(2-methyl-3-prop-1-en-2-ylsulfanylbutyl)nona-1,7-diene
CID 89240539

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene?
The IUPAC name of 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene (CID 163477720) is 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene.
What is the SMILES notation for 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene?
The canonical SMILES for 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene is CC1C=CC(C(SC2CCCCC2)C2CCCCC2)CC1.
What is the InChIKey of 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene?
The InChIKey is CBWPWKFWGMGIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34S/c1-16-12-14-18(15-13-16)20(17-8-4-2-5-9-17)21-19-10-6-3-7-11-19/h12,14,16-20H,2-11,13,15H2,1H3.
What are the key properties of 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene?
3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene has a molecular weight of 306.56 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene is sourced from PubChem (CID 163477720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).