3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene

C12H22S — CID 10559892

IUPAC3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
SMILESCCSC1(C)C=CC(C(C)C)CC1
InChIInChI=1S/C12H22S/c1-5-13-12(4)8-6-11(7-9-12)10(2)3/h6,8,10-11H,5,7,9H2,1-4H3
InChIKeyCGIMJWAIIKFRKI-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.12
Rot. Bonds3

About 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene

3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene (PubChem CID 10559892) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene.

Molecular Properties

Compound Name3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
PubChem CID10559892
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
SMILESCCSC1(C)C=CC(C(C)C)CC1
InChIInChI=1S/C12H22S/c1-5-13-12(4)8-6-11(7-9-12)10(2)3/h6,8,10-11H,5,7,9H2,1-4H3
InChIKeyCGIMJWAIIKFRKI-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.12
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

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 110922
2-Methyl-2-(4-methylcyclohex-3-en-1-yl)thiirane
CID 20270579
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
5-Cyclohexyl-2,3-dihydrothiophene
CID 10899091
3-(Methylsulfanylmethyl)cyclohexene
CID 12936957
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
4-(1-Fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene
CID 166651444
(3S,4S,5S)-3,4-dimethyl-5-methylsulfanylnon-1-ene
CID 10910550
3-Ethyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429915
3-Propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429918

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene?
The IUPAC name of 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene (CID 10559892) is 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene.
What is the SMILES notation for 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene?
The canonical SMILES for 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene is CCSC1(C)C=CC(C(C)C)CC1.
What is the InChIKey of 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene?
The InChIKey is CGIMJWAIIKFRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-5-13-12(4)8-6-11(7-9-12)10(2)3/h6,8,10-11H,5,7,9H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene?
3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene has a molecular weight of 198.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene is sourced from PubChem (CID 10559892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).