3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione

C15H24S2 — CID 89489466

IUPAC3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(SCC2CCCCC2)C1
InChIInChI=1S/C15H24S2/c1-15(2)9-13(16)8-14(10-15)17-11-12-6-4-3-5-7-12/h8,12H,3-7,9-11H2,1-2H3
InChIKeyCZPSDYVJEAEHLJ-UHFFFAOYSA-N
MW268.49 g/mol
LogP5.37
Rot. Bonds3

About 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione

3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione (PubChem CID 89489466) has the molecular formula C15H24S2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione
PubChem CID89489466
Molecular FormulaC15H24S2
Molecular Weight268.49 g/mol
Exact Mass268.13
IUPAC Name3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(SCC2CCCCC2)C1
InChIInChI=1S/C15H24S2/c1-15(2)9-13(16)8-14(10-15)17-11-12-6-4-3-5-7-12/h8,12H,3-7,9-11H2,1-2H3
InChIKeyCZPSDYVJEAEHLJ-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
5-Cyclohexyl-2,3-dihydrothiophene
CID 10899091
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
3-Methyl-2-thiabicyclo[4.4.0]dec-3-ene
CID 12570890
Bis(5,5-dimethyl-3-thioxo-1-cyclohexenyl) sulfide
CID 15420836
5-Isopropenyl-2-methyl-1,3-di(ethylthio)-cyclohex-1-ene
CID 129819438
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1lambda4,3-dithiacyclohexene
CID 134988634
1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
CID 3087754
methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate
CID 641988
2-[1-Methyl-2-(2,6,6-trimethylcyclohex-2-enyl)vinyl][1,3]dithiane
CID 5370865
Methyl 2,6,6-trimethylcyclohex-2-ene-1-carbodithioate
CID 21579414
3-Ethylsulfanyl-5,5-dimethylcyclohex-2-ene-1-thione
CID 12447337

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione?
The IUPAC name of 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione (CID 89489466) is 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione.
What is the SMILES notation for 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione?
The canonical SMILES for 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione is CC1(C)CC(=S)C=C(SCC2CCCCC2)C1.
What is the InChIKey of 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione?
The InChIKey is CZPSDYVJEAEHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S2/c1-15(2)9-13(16)8-14(10-15)17-11-12-6-4-3-5-7-12/h8,12H,3-7,9-11H2,1-2H3.
What are the key properties of 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione?
3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione has a molecular weight of 268.49 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione is sourced from PubChem (CID 89489466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).