2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile

C14H14BrNS — CID 66144808

IUPAC2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile
SMILESN#CC1(Sc2ccccc2Br)CC2(CCC2)C1
InChIInChI=1S/C14H14BrNS/c15-11-4-1-2-5-12(11)17-14(10-16)8-13(9-14)6-3-7-13/h1-2,4-5H,3,6-9H2
InChIKeyMDYCZOYNNJXIBE-UHFFFAOYSA-N
MW308.24 g/mol
LogP4.77
Rot. Bonds2

About 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile

2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile (PubChem CID 66144808) has the molecular formula C14H14BrNS and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile
PubChem CID66144808
Molecular FormulaC14H14BrNS
Molecular Weight308.24 g/mol
Exact Mass307.00
IUPAC Name2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile
SMILESN#CC1(Sc2ccccc2Br)CC2(CCC2)C1
InChIInChI=1S/C14H14BrNS/c15-11-4-1-2-5-12(11)17-14(10-16)8-13(9-14)6-3-7-13/h1-2,4-5H,3,6-9H2
InChIKeyMDYCZOYNNJXIBE-UHFFFAOYSA-N
XLogP4.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile
CID 66144223
2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile
CID 66142950
1-(2-fluorophenyl)sulfanylcyclobutane-1-carbonitrile
CID 66051682
2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
CID 66142865
1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile
CID 79678874
1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66142666
2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile
CID 66143731
2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile
CID 114884190
5-(4-chlorophenyl)sulfanylspiro[2.3]hexane-5-carbonitrile
CID 66143558
2-phenylspiro[3.3]heptane-2-carbonitrile
CID 65009327
2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile
CID 65133574
1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
CID 66093201

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile (CID 66144808) is 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile is N#CC1(Sc2ccccc2Br)CC2(CCC2)C1.
What is the InChIKey of 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile?
The InChIKey is MDYCZOYNNJXIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNS/c15-11-4-1-2-5-12(11)17-14(10-16)8-13(9-14)6-3-7-13/h1-2,4-5H,3,6-9H2.
What are the key properties of 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile?
2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile has a molecular weight of 308.24 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 66144808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).