(3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene

C9H12F4S — CID 163896553

IUPAC(3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene
SMILESCSC1=C(F)[C@@](C)(F)C(C)C(F)C1F
InChIInChI=1S/C9H12F4S/c1-4-5(10)6(11)7(14-3)8(12)9(4,2)13/h4-6H,1-3H3/t4?,5?,6?,9-/m0/s1
InChIKeyQGDMTCDGXRAKFH-IBABITTHSA-N
MW228.25 g/mol
LogP3.58
Rot. Bonds1

About (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene

(3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene (PubChem CID 163896553) has the molecular formula C9H12F4S and a molecular weight of 228.25 g/mol. Its IUPAC name is (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene.

Molecular Properties

Compound Name(3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene
PubChem CID163896553
Molecular FormulaC9H12F4S
Molecular Weight228.25 g/mol
Exact Mass228.06
IUPAC Name(3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene
SMILESCSC1=C(F)[C@@](C)(F)C(C)C(F)C1F
InChIInChI=1S/C9H12F4S/c1-4-5(10)6(11)7(14-3)8(12)9(4,2)13/h4-6H,1-3H3/t4?,5?,6?,9-/m0/s1
InChIKeyQGDMTCDGXRAKFH-IBABITTHSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methylsulfanyl-4-(trifluoromethyl)cyclohexene
CID 134474834

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene?
The IUPAC name of (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene (CID 163896553) is (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene.
What is the SMILES notation for (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene?
The canonical SMILES for (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene is CSC1=C(F)[C@@](C)(F)C(C)C(F)C1F.
What is the InChIKey of (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene?
The InChIKey is QGDMTCDGXRAKFH-IBABITTHSA-N. The full InChI is InChI=1S/C9H12F4S/c1-4-5(10)6(11)7(14-3)8(12)9(4,2)13/h4-6H,1-3H3/t4?,5?,6?,9-/m0/s1.
What are the key properties of (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene?
(3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene has a molecular weight of 228.25 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene is sourced from PubChem (CID 163896553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).