2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

C10H13F3S — CID 156896275

IUPAC2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCSCC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C10H13F3S/c1-2-14-7-8-3-5-9(6-4-8)10(11,12)13/h3-5,9H,2,6-7H2,1H3
InChIKeyCIHGUQJKJLKNQO-UHFFFAOYSA-N
MW222.27 g/mol
LogP3.80
Rot. Bonds3

About 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 156896275) has the molecular formula C10H13F3S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID156896275
Molecular FormulaC10H13F3S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCSCC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C10H13F3S/c1-2-14-7-8-3-5-9(6-4-8)10(11,12)13/h3-5,9H,2,6-7H2,1H3
InChIKeyCIHGUQJKJLKNQO-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
4-(Trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54355041
6-butan-2-yl-2-fluoro-3,4-dihydro-2H-thiopyran
CID 67802537
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 156896275) is 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is CCSCC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is CIHGUQJKJLKNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3S/c1-2-14-7-8-3-5-9(6-4-8)10(11,12)13/h3-5,9H,2,6-7H2,1H3.
What are the key properties of 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 222.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 156896275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).