1-ethylsulfonyl-3-methylidenecyclohexane

C9H16O2S — CID 91572063

IUPAC1-ethylsulfonyl-3-methylidenecyclohexane
SMILESC=C1CCCC(S(=O)(=O)CC)C1
InChIInChI=1S/C9H16O2S/c1-3-12(10,11)9-6-4-5-8(2)7-9/h9H,2-7H2,1H3
InChIKeyJVDOBMNSRPOWHJ-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.92
Rot. Bonds2

About 1-ethylsulfonyl-3-methylidenecyclohexane

1-ethylsulfonyl-3-methylidenecyclohexane (PubChem CID 91572063) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-methylidenecyclohexane.

Molecular Properties

Compound Name1-ethylsulfonyl-3-methylidenecyclohexane
PubChem CID91572063
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-ethylsulfonyl-3-methylidenecyclohexane
SMILESC=C1CCCC(S(=O)(=O)CC)C1
InChIInChI=1S/C9H16O2S/c1-3-12(10,11)9-6-4-5-8(2)7-9/h9H,2-7H2,1H3
InChIKeyJVDOBMNSRPOWHJ-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-4-methylidenecyclohexane
CID 90906328
ethylsulfonylcyclopropane
CID 12063392
1-ethylsulfanyl-3-methylidenecyclohexane
CID 86130259
3-(2-methylbutylsulfonyl)cyclohexan-1-one
CID 107767788
3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one
CID 64724653
3-butan-2-ylsulfonylcyclohexan-1-one
CID 64722021
4-ethylsulfonyl-2-methoxy-1-methylidenecyclohexane
CID 123142351
(3-methylidenecyclohexyl) propanoate
CID 165014730
1-ethylsulfonyl-3-fluorocyclohexane
CID 66796442
(6R)-6-ethylsulfonylpiperidin-2-one
CID 99990598
1-ethyl-4-methylidenecycloheptane
CID 65087805
[(1S)-3-methylidenecyclohexyl]methanamine
CID 101199300

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-methylidenecyclohexane?
The IUPAC name of 1-ethylsulfonyl-3-methylidenecyclohexane (CID 91572063) is 1-ethylsulfonyl-3-methylidenecyclohexane.
What is the SMILES notation for 1-ethylsulfonyl-3-methylidenecyclohexane?
The canonical SMILES for 1-ethylsulfonyl-3-methylidenecyclohexane is C=C1CCCC(S(=O)(=O)CC)C1.
What is the InChIKey of 1-ethylsulfonyl-3-methylidenecyclohexane?
The InChIKey is JVDOBMNSRPOWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-12(10,11)9-6-4-5-8(2)7-9/h9H,2-7H2,1H3.
What are the key properties of 1-ethylsulfonyl-3-methylidenecyclohexane?
1-ethylsulfonyl-3-methylidenecyclohexane has a molecular weight of 188.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-methylidenecyclohexane is sourced from PubChem (CID 91572063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).