1-ethylsulfonyl-4-methylcyclohexene

C9H16O2S — CID 57221588

IUPAC1-ethylsulfonyl-4-methylcyclohexene
SMILESCCS(=O)(=O)C1=CCC(C)CC1
InChIInChI=1S/C9H16O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h6,8H,3-5,7H2,1-2H3
InChIKeyWRXJRSFCJFSJGI-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.12
Rot. Bonds2

About 1-ethylsulfonyl-4-methylcyclohexene

1-ethylsulfonyl-4-methylcyclohexene (PubChem CID 57221588) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-methylcyclohexene.

Molecular Properties

Compound Name1-ethylsulfonyl-4-methylcyclohexene
PubChem CID57221588
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-ethylsulfonyl-4-methylcyclohexene
SMILESCCS(=O)(=O)C1=CCC(C)CC1
InChIInChI=1S/C9H16O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h6,8H,3-5,7H2,1-2H3
InChIKeyWRXJRSFCJFSJGI-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium dimethanesulfonate
CID 3087753
2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
(3S)-3-tert-butylsulfonylcyclohexene
CID 10932538
(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 15506632
4-(3,3-Difluorobutylsulfonylmethyl)-1-fluorocyclohexene
CID 59378325
(Z,5S,6R)-2-fluoro-5-methyl-6-methylsulfonylhept-2-ene
CID 169998692
(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 11816692
(3R)-3-tert-butylsulfonylcyclohexene
CID 129405013
Exo-7-methylsulfonylbicyclo[4.1.0]hept-2-ene
CID 129743623
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
1,3,3a,4,7,7a-Hexahydro-2-benzothiophene 2,2-dioxide
CID 145258
(4R,5R)-4-Methyl-5-(trifluoromethanesulfonyl)cyclohex-1-ene
CID 71392115

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-methylcyclohexene?
The IUPAC name of 1-ethylsulfonyl-4-methylcyclohexene (CID 57221588) is 1-ethylsulfonyl-4-methylcyclohexene.
What is the SMILES notation for 1-ethylsulfonyl-4-methylcyclohexene?
The canonical SMILES for 1-ethylsulfonyl-4-methylcyclohexene is CCS(=O)(=O)C1=CCC(C)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-methylcyclohexene?
The InChIKey is WRXJRSFCJFSJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-methylcyclohexene?
1-ethylsulfonyl-4-methylcyclohexene has a molecular weight of 188.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-methylcyclohexene is sourced from PubChem (CID 57221588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).