2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene

C18H24F6S — CID 167148380

IUPAC2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene
SMILESCCCCC1=CCC(SC2=C(C(F)(F)F)CCCC2C(F)(F)F)CC1
InChIInChI=1S/C18H24F6S/c1-2-3-5-12-8-10-13(11-9-12)25-16-14(17(19,20)21)6-4-7-15(16)18(22,23)24/h8,13-14H,2-7,9-11H2,1H3
InChIKeyATOFUMGSJTWVGS-UHFFFAOYSA-N
MW386.45 g/mol
LogP7.57
Rot. Bonds5

About 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene

2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene (PubChem CID 167148380) has the molecular formula C18H24F6S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene
PubChem CID167148380
Molecular FormulaC18H24F6S
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene
SMILESCCCCC1=CCC(SC2=C(C(F)(F)F)CCCC2C(F)(F)F)CC1
InChIInChI=1S/C18H24F6S/c1-2-3-5-12-8-10-13(11-9-12)25-16-14(17(19,20)21)6-4-7-15(16)18(22,23)24/h8,13-14H,2-7,9-11H2,1H3
InChIKeyATOFUMGSJTWVGS-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene?
The IUPAC name of 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene (CID 167148380) is 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene.
What is the SMILES notation for 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene?
The canonical SMILES for 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene is CCCCC1=CCC(SC2=C(C(F)(F)F)CCCC2C(F)(F)F)CC1.
What is the InChIKey of 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene?
The InChIKey is ATOFUMGSJTWVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6S/c1-2-3-5-12-8-10-13(11-9-12)25-16-14(17(19,20)21)6-4-7-15(16)18(22,23)24/h8,13-14H,2-7,9-11H2,1H3.
What are the key properties of 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene?
2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene has a molecular weight of 386.45 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene is sourced from PubChem (CID 167148380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).