3-(methylsulfinylmethyl)cyclohexene

C8H14OS — CID 144813970

IUPAC3-(methylsulfinylmethyl)cyclohexene
SMILESCS(=O)CC1C=CCCC1
InChIInChI=1S/C8H14OS/c1-10(9)7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3
InChIKeyKXTSWXMWJALHEJ-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.72
Rot. Bonds2

About 3-(methylsulfinylmethyl)cyclohexene

3-(methylsulfinylmethyl)cyclohexene (PubChem CID 144813970) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)cyclohexene.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)cyclohexene
PubChem CID144813970
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name3-(methylsulfinylmethyl)cyclohexene
SMILESCS(=O)CC1C=CCCC1
InChIInChI=1S/C8H14OS/c1-10(9)7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3
InChIKeyKXTSWXMWJALHEJ-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.72
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-(Methylsulfanylmethyl)cyclohexene
CID 12936957
2-Butylthiopyrane oxide
CID 70256276
3-Fluoro-6-(methylsulfanylmethyl)cyclohexene
CID 163608875
4-n-Butylthio-2-sulfolene
CID 129790405
(1R,3R,4S)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 134896807
4-Methylene-5-methylthiomethylcyclohexene
CID 548446
(6S)-6-methyl-1-methylsulfanylcyclohexene
CID 5325876
(3R)-3-methyl-1-methylsulfanylcyclohexene
CID 5325877
3-Methyl-1-methylsulfanylcyclohexene
CID 13056373
6-Methyl-1-methylsulfanylcyclohexene
CID 13056375
(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
CID 15506619
(1S,3S,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 15940006

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)cyclohexene?
The IUPAC name of 3-(methylsulfinylmethyl)cyclohexene (CID 144813970) is 3-(methylsulfinylmethyl)cyclohexene.
What is the SMILES notation for 3-(methylsulfinylmethyl)cyclohexene?
The canonical SMILES for 3-(methylsulfinylmethyl)cyclohexene is CS(=O)CC1C=CCCC1.
What is the InChIKey of 3-(methylsulfinylmethyl)cyclohexene?
The InChIKey is KXTSWXMWJALHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-10(9)7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 3-(methylsulfinylmethyl)cyclohexene?
3-(methylsulfinylmethyl)cyclohexene has a molecular weight of 158.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)cyclohexene is sourced from PubChem (CID 144813970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).