2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane

C10H16F2O2S — CID 123542632

IUPAC2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane
SMILESC=C1CCC(S(=O)(=O)CC)CC1C(F)F
InChIInChI=1S/C10H16F2O2S/c1-3-15(13,14)8-5-4-7(2)9(6-8)10(11)12/h8-10H,2-6H2,1H3
InChIKeyYUWAEYWQCWDHAR-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.41
Rot. Bonds3

About 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane

2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane (PubChem CID 123542632) has the molecular formula C10H16F2O2S and a molecular weight of 238.30 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane.

Molecular Properties

Compound Name2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane
PubChem CID123542632
Molecular FormulaC10H16F2O2S
Molecular Weight238.30 g/mol
Exact Mass238.08
IUPAC Name2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane
SMILESC=C1CCC(S(=O)(=O)CC)CC1C(F)F
InChIInChI=1S/C10H16F2O2S/c1-3-15(13,14)8-5-4-7(2)9(6-8)10(11)12/h8-10H,2-6H2,1H3
InChIKeyYUWAEYWQCWDHAR-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane?
The IUPAC name of 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane (CID 123542632) is 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane.
What is the SMILES notation for 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane?
The canonical SMILES for 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane is C=C1CCC(S(=O)(=O)CC)CC1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane?
The InChIKey is YUWAEYWQCWDHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2S/c1-3-15(13,14)8-5-4-7(2)9(6-8)10(11)12/h8-10H,2-6H2,1H3.
What are the key properties of 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane?
2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane has a molecular weight of 238.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-ethylsulfonyl-1-methylidenecyclohexane is sourced from PubChem (CID 123542632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).