2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile

C14H16FNOS — CID 64691072

IUPAC2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1S(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNOS/c15-12-6-8-13(9-7-12)18(17)14-5-3-1-2-4-11(14)10-16/h6-9,11,14H,1-5H2
InChIKeyGVTRYNJLUCOHSU-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.41
Rot. Bonds2

About 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile

2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile (PubChem CID 64691072) has the molecular formula C14H16FNOS and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile
PubChem CID64691072
Molecular FormulaC14H16FNOS
Molecular Weight265.35 g/mol
Exact Mass265.09
IUPAC Name2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1S(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNOS/c15-12-6-8-13(9-7-12)18(17)14-5-3-1-2-4-11(14)10-16/h6-9,11,14H,1-5H2
InChIKeyGVTRYNJLUCOHSU-UHFFFAOYSA-N
XLogP3.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile (CID 64691072) is 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile is N#CC1CCCCCC1S(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile?
The InChIKey is GVTRYNJLUCOHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNOS/c15-12-6-8-13(9-7-12)18(17)14-5-3-1-2-4-11(14)10-16/h6-9,11,14H,1-5H2.
What are the key properties of 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile?
2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile has a molecular weight of 265.35 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile is sourced from PubChem (CID 64691072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).