6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C12H17F3S2 — CID 102591495

IUPAC6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCSC1(SCC)C(C(F)(F)F)=CC=CC1C
InChIInChI=1S/C12H17F3S2/c1-4-16-11(17-5-2)9(3)7-6-8-10(11)12(13,14)15/h6-9H,4-5H2,1-3H3
InChIKeyYUQPKGQNXMSWIG-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.88
Rot. Bonds4

About 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene

6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 102591495) has the molecular formula C12H17F3S2 and a molecular weight of 282.40 g/mol. Its IUPAC name is 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID102591495
Molecular FormulaC12H17F3S2
Molecular Weight282.40 g/mol
Exact Mass282.07
IUPAC Name6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCSC1(SCC)C(C(F)(F)F)=CC=CC1C
InChIInChI=1S/C12H17F3S2/c1-4-16-11(17-5-2)9(3)7-6-8-10(11)12(13,14)15/h6-9H,4-5H2,1-3H3
InChIKeyYUQPKGQNXMSWIG-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
5-(Cyclopentylsulfanylmethyl)-2-fluoro-3-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 89434586
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
CID 130391135
4-Fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
CID 134569680
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 146633819
(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene
CID 147599753
6-Methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 147622584

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 102591495) is 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CCSC1(SCC)C(C(F)(F)F)=CC=CC1C.
What is the InChIKey of 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is YUQPKGQNXMSWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3S2/c1-4-16-11(17-5-2)9(3)7-6-8-10(11)12(13,14)15/h6-9H,4-5H2,1-3H3.
What are the key properties of 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 282.40 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(ethylsulfanyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 102591495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).