2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile

C12H12BrNOS — CID 106494363

IUPAC2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile
SMILESN#Cc1c(Br)cccc1SCC1CCCO1
InChIInChI=1S/C12H12BrNOS/c13-11-4-1-5-12(10(11)7-14)16-8-9-3-2-6-15-9/h1,4-5,9H,2-3,6,8H2
InChIKeyLXESCJGOKVPOKI-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.59
Rot. Bonds3

About 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile

2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile (PubChem CID 106494363) has the molecular formula C12H12BrNOS and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile
PubChem CID106494363
Molecular FormulaC12H12BrNOS
Molecular Weight298.20 g/mol
Exact Mass296.98
IUPAC Name2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile
SMILESN#Cc1c(Br)cccc1SCC1CCCO1
InChIInChI=1S/C12H12BrNOS/c13-11-4-1-5-12(10(11)7-14)16-8-9-3-2-6-15-9/h1,4-5,9H,2-3,6,8H2
InChIKeyLXESCJGOKVPOKI-UHFFFAOYSA-N
XLogP3.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-(oxolan-2-ylmethylsulfanyl)pyridine
CID 103678592
[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanol
CID 106496659
8-(oxolan-2-ylmethylsulfanyl)quinoline
CID 5128598
[2-fluoro-6-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494963
(1R)-1-[2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496640
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
6-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidine-4-carbonitrile
CID 107551519
4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile
CID 124567227
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
3-(oxolan-2-ylmethylsulfanyl)pyridazine-4-carbonitrile
CID 106494343
2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane
CID 106494838
3-(oxolan-2-ylmethylamino)-2-phenylpropanenitrile
CID 64533582

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile (CID 106494363) is 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile is N#Cc1c(Br)cccc1SCC1CCCO1.
What is the InChIKey of 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile?
The InChIKey is LXESCJGOKVPOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c13-11-4-1-5-12(10(11)7-14)16-8-9-3-2-6-15-9/h1,4-5,9H,2-3,6,8H2.
What are the key properties of 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile?
2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile has a molecular weight of 298.20 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile is sourced from PubChem (CID 106494363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).