1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C15H16F6S — CID 167148448

IUPAC1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CCC(SC2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C15H16F6S/c1-9-2-4-12(5-3-9)22-13-7-10(14(16,17)18)6-11(8-13)15(19,20)21/h2,6-7,11-12H,3-5,8H2,1H3
InChIKeyGOGPGWYYVDGQKS-UHFFFAOYSA-N
MW342.35 g/mol
LogP6.17
Rot. Bonds2

About 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene

1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 167148448) has the molecular formula C15H16F6S and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID167148448
Molecular FormulaC15H16F6S
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CCC(SC2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C15H16F6S/c1-9-2-4-12(5-3-9)22-13-7-10(14(16,17)18)6-11(8-13)15(19,20)21/h2,6-7,11-12H,3-5,8H2,1H3
InChIKeyGOGPGWYYVDGQKS-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene with MolForge

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Related Compounds

6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
3-[3-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2H-thiete
CID 89791542
3-(Difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene
CID 123833213
3,5-Difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene
CID 123848012
4-Fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
CID 134569680
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
1-(4-Fluorocyclohex-3-en-1-yl)sulfanyl-4-methylcyclohexa-1,3-diene
CID 156124377
2-(4-Butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 156124393
1-(4-Methylcyclohexa-2,4-dien-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 156124399
1-Tert-butyl-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexa-1,3-diene
CID 156124400
3-Fluoro-1-(1-fluoroethyl)-2-propylsulfanylcyclohexa-1,3-diene
CID 156304581

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 167148448) is 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is CC1=CCC(SC2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1.
What is the InChIKey of 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is GOGPGWYYVDGQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6S/c1-9-2-4-12(5-3-9)22-13-7-10(14(16,17)18)6-11(8-13)15(19,20)21/h2,6-7,11-12H,3-5,8H2,1H3.
What are the key properties of 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 342.35 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 167148448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).