5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene

C12H18F4S2 — CID 102591494

IUPAC5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene
SMILESCCSC1(SCC)CC=CC(C)C1(F)C(F)(F)F
InChIInChI=1S/C12H18F4S2/c1-4-17-10(18-5-2)8-6-7-9(3)11(10,13)12(14,15)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyMMKDKGVUSWXNOJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.06
Rot. Bonds4

About 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene

5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene (PubChem CID 102591494) has the molecular formula C12H18F4S2 and a molecular weight of 302.40 g/mol. Its IUPAC name is 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene
PubChem CID102591494
Molecular FormulaC12H18F4S2
Molecular Weight302.40 g/mol
Exact Mass302.08
IUPAC Name5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene
SMILESCCSC1(SCC)CC=CC(C)C1(F)C(F)(F)F
InChIInChI=1S/C12H18F4S2/c1-4-17-10(18-5-2)8-6-7-9(3)11(10,13)12(14,15)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyMMKDKGVUSWXNOJ-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene
CID 147599753
(5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene
CID 167148378
1-Cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene
CID 167148447
5-(Difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene
CID 173055684
(E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene
CID 174272912
4,4-Bis(ethylsulfanyl)-5-fluoro-3-methyl-5-(trifluoromethyl)cyclohexene
CID 102591493
6,6-Bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 102591495
3,4,6-Trimethyl-5-prop-1-en-2-ylsulfanylcyclohexene
CID 129156202
3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene
CID 167063502

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene?
The IUPAC name of 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene (CID 102591494) is 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene?
The canonical SMILES for 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene is CCSC1(SCC)CC=CC(C)C1(F)C(F)(F)F.
What is the InChIKey of 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene?
The InChIKey is MMKDKGVUSWXNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4S2/c1-4-17-10(18-5-2)8-6-7-9(3)11(10,13)12(14,15)16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene?
5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene has a molecular weight of 302.40 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 102591494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).