2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile

C14H16BrNS — CID 43293287

IUPAC2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1ccccc1Br
InChIInChI=1S/C14H16BrNS/c15-12-7-4-5-9-14(12)17-13-8-3-1-2-6-11(13)10-16/h4-5,7,9,11,13H,1-3,6,8H2
InChIKeyNOZMOLWZPSXNMX-UHFFFAOYSA-N
MW310.26 g/mol
LogP5.01
Rot. Bonds2

About 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile

2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile (PubChem CID 43293287) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile
PubChem CID43293287
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1ccccc1Br
InChIInChI=1S/C14H16BrNS/c15-12-7-4-5-9-14(12)17-13-8-3-1-2-6-11(13)10-16/h4-5,7,9,11,13H,1-3,6,8H2
InChIKeyNOZMOLWZPSXNMX-UHFFFAOYSA-N
XLogP5.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.26
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile (CID 43293287) is 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile is N#CC1CCCCCC1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile?
The InChIKey is NOZMOLWZPSXNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS/c15-12-7-4-5-9-14(12)17-13-8-3-1-2-6-11(13)10-16/h4-5,7,9,11,13H,1-3,6,8H2.
What are the key properties of 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile?
2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile has a molecular weight of 310.26 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanylcycloheptane-1-carbonitrile is sourced from PubChem (CID 43293287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).