4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene

C18H29F3S — CID 167148397

IUPAC4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene
SMILESCC1CC(C(C)(C)C)CCC1SC1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C18H29F3S/c1-12-11-14(17(2,3)4)7-10-16(12)22-15-8-5-13(6-9-15)18(19,20)21/h5,12,14-16H,6-11H2,1-4H3
InChIKeyAXKWHZCMOZPDBC-UHFFFAOYSA-N
MW334.49 g/mol
LogP6.61
Rot. Bonds2

About 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene

4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene (PubChem CID 167148397) has the molecular formula C18H29F3S and a molecular weight of 334.49 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene
PubChem CID167148397
Molecular FormulaC18H29F3S
Molecular Weight334.49 g/mol
Exact Mass334.19
IUPAC Name4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene
SMILESCC1CC(C(C)(C)C)CCC1SC1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C18H29F3S/c1-12-11-14(17(2,3)4)7-10-16(12)22-15-8-5-13(6-9-15)18(19,20)21/h5,12,14-16H,6-11H2,1-4H3
InChIKeyAXKWHZCMOZPDBC-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 56.61
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

1-ethylsulfanyl-4-[4-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 117948652
5-(3,5-Dimethylcyclohexyl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene
CID 156124390
3-Cyclohexyl-3-methyl-6-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene
CID 156124394
1-Tert-butyl-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexa-1,3-diene
CID 156124400
2-(4-Tert-butylcyclohex-2-en-1-yl)sulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 156124401
4-[3,5-Bis(trifluoromethyl)cyclohexyl]sulfanyl-1-tert-butylcyclohexene
CID 156124402
(5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene
CID 167148378
(1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane
CID 89313355

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene?
The IUPAC name of 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene (CID 167148397) is 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene?
The canonical SMILES for 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene is CC1CC(C(C)(C)C)CCC1SC1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene?
The InChIKey is AXKWHZCMOZPDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3S/c1-12-11-14(17(2,3)4)7-10-16(12)22-15-8-5-13(6-9-15)18(19,20)21/h5,12,14-16H,6-11H2,1-4H3.
What are the key properties of 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene?
4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene has a molecular weight of 334.49 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 167148397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).