[(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane

C12H19F3S — CID 134996657

IUPAC[(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane
SMILESCCS/C(=C/CC1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H19F3S/c1-2-16-11(12(13,14)15)9-8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3/b11-9+
InChIKeyTXMVZHBGTOFVJX-PKNBQFBNSA-N
MW252.34 g/mol
LogP5.16
Rot. Bonds4

About [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane

[(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane (PubChem CID 134996657) has the molecular formula C12H19F3S and a molecular weight of 252.34 g/mol. Its IUPAC name is [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane.

Molecular Properties

Compound Name[(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane
PubChem CID134996657
Molecular FormulaC12H19F3S
Molecular Weight252.34 g/mol
Exact Mass252.12
IUPAC Name[(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane
SMILESCCS/C(=C/CC1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H19F3S/c1-2-16-11(12(13,14)15)9-8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3/b11-9+
InChIKeyTXMVZHBGTOFVJX-PKNBQFBNSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(E)-2-ethylsulfanyl-3,3,3-trifluoroprop-1-enyl]cyclohexane
CID 11042792
[(Z)-2-ethylsulfanyl-3,3,3-trifluoroprop-1-enyl]cyclohexane
CID 15259633
[(Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane
CID 15259645
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
1-Ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane
CID 163917748
[(E)-2-ethylsulfinyl-3,3,3-trifluoroprop-1-enyl]cyclohexane
CID 10858013
[(Z)-2-ethylsulfinyl-3,3,3-trifluoroprop-1-enyl]cyclohexane
CID 15259638
[(Z)-3-ethylsulfonyl-4,4,4-trifluorobut-2-enyl]cyclohexane
CID 15259647
1-(2-Ethylsulfanylpropyl)-3-propylidenecyclohexane
CID 141769740
[(Z)-2-(2-methylpropylsulfanyl)but-2-enyl]cyclohexane
CID 155118642

Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane?
The IUPAC name of [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane (CID 134996657) is [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane.
What is the SMILES notation for [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane?
The canonical SMILES for [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane is CCS/C(=C/CC1CCCCC1)C(F)(F)F.
What is the InChIKey of [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane?
The InChIKey is TXMVZHBGTOFVJX-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H19F3S/c1-2-16-11(12(13,14)15)9-8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3/b11-9+.
What are the key properties of [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane?
[(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane has a molecular weight of 252.34 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enyl]cyclohexane is sourced from PubChem (CID 134996657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).