(3R,4R)-3-fluoro-4-methylsulfanylcyclohexene

C7H11FS — CID 15131262

IUPAC(3R,4R)-3-fluoro-4-methylsulfanylcyclohexene
SMILESCS[C@@H]1CCC=C[C@H]1F
InChIInChI=1S/C7H11FS/c1-9-7-5-3-2-4-6(7)8/h2,4,6-7H,3,5H2,1H3/t6-,7-/m1/s1
InChIKeyCTBKVOAIAQAPHI-RNFRBKRXSA-N
MW146.23 g/mol
LogP2.41
Rot. Bonds1

About (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene

(3R,4R)-3-fluoro-4-methylsulfanylcyclohexene (PubChem CID 15131262) has the molecular formula C7H11FS and a molecular weight of 146.23 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-4-methylsulfanylcyclohexene
PubChem CID15131262
Molecular FormulaC7H11FS
Molecular Weight146.23 g/mol
Exact Mass146.06
IUPAC Name(3R,4R)-3-fluoro-4-methylsulfanylcyclohexene
SMILESCS[C@@H]1CCC=C[C@H]1F
InChIInChI=1S/C7H11FS/c1-9-7-5-3-2-4-6(7)8/h2,4,6-7H,3,5H2,1H3/t6-,7-/m1/s1
InChIKeyCTBKVOAIAQAPHI-RNFRBKRXSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene?
The IUPAC name of (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene (CID 15131262) is (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene.
What is the SMILES notation for (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene?
The canonical SMILES for (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene is CS[C@@H]1CCC=C[C@H]1F.
What is the InChIKey of (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene?
The InChIKey is CTBKVOAIAQAPHI-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H11FS/c1-9-7-5-3-2-4-6(7)8/h2,4,6-7H,3,5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene?
(3R,4R)-3-fluoro-4-methylsulfanylcyclohexene has a molecular weight of 146.23 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-4-methylsulfanylcyclohexene is sourced from PubChem (CID 15131262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).