3-(methylsulfanylmethyl)cyclohexene

C8H14S — CID 12936957

IUPAC3-(methylsulfanylmethyl)cyclohexene
SMILESCSCC1C=CCCC1
InChIInChI=1S/C8H14S/c1-9-7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3
InChIKeyPIWHVGXJMUPJTQ-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.71
Rot. Bonds2

About 3-(methylsulfanylmethyl)cyclohexene

3-(methylsulfanylmethyl)cyclohexene (PubChem CID 12936957) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)cyclohexene.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)cyclohexene
PubChem CID12936957
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name3-(methylsulfanylmethyl)cyclohexene
SMILESCSCC1C=CCCC1
InChIInChI=1S/C8H14S/c1-9-7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3
InChIKeyPIWHVGXJMUPJTQ-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.71
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

2-Thiabicyclo[2.2.2]oct-5-ene
CID 123364080
2-Thiabicyclo(3.2.1)octa-3,6-diene
CID 142338
3-Ethylsulfanylcyclohexene
CID 10975594
5-Methyl-2-propan-2-yl-2,3-dihydrothiophene
CID 12596207
3-Methylsulfanylcyclohexene
CID 13244647
2-n-Propyl-3,6-dihydro-2h-thiapyran
CID 15130795
4-Methylthiocyclohexene
CID 21311746
Isobutyldithiopyrylmethan
CID 129890356
(4S)-2-(fluoromethyl)-4-methyl-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 163447135
3-Fluoro-6-(methylsulfanylmethyl)cyclohexene
CID 163608875
5-(Difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene
CID 173055684
1-(1-Fluoroethyl)-5-methyl-6-methylsulfanylcyclohexa-1,3-diene
CID 173055919

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)cyclohexene?
The IUPAC name of 3-(methylsulfanylmethyl)cyclohexene (CID 12936957) is 3-(methylsulfanylmethyl)cyclohexene.
What is the SMILES notation for 3-(methylsulfanylmethyl)cyclohexene?
The canonical SMILES for 3-(methylsulfanylmethyl)cyclohexene is CSCC1C=CCCC1.
What is the InChIKey of 3-(methylsulfanylmethyl)cyclohexene?
The InChIKey is PIWHVGXJMUPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-9-7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)cyclohexene?
3-(methylsulfanylmethyl)cyclohexene has a molecular weight of 142.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)cyclohexene is sourced from PubChem (CID 12936957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).