2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile

C15H16BrNOS — CID 66143731

IUPAC2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1(Sc2cccc(Br)c2)CC2(CCOCC2)C1
InChIInChI=1S/C15H16BrNOS/c16-12-2-1-3-13(8-12)19-15(11-17)9-14(10-15)4-6-18-7-5-14/h1-3,8H,4-7,9-10H2
InChIKeyKKIJDSAOFQKYNK-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.39
Rot. Bonds2

About 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile

2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile (PubChem CID 66143731) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile
PubChem CID66143731
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1(Sc2cccc(Br)c2)CC2(CCOCC2)C1
InChIInChI=1S/C15H16BrNOS/c16-12-2-1-3-13(8-12)19-15(11-17)9-14(10-15)4-6-18-7-5-14/h1-3,8H,4-7,9-10H2
InChIKeyKKIJDSAOFQKYNK-UHFFFAOYSA-N
XLogP4.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile (CID 66143731) is 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile is N#CC1(Sc2cccc(Br)c2)CC2(CCOCC2)C1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile?
The InChIKey is KKIJDSAOFQKYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c16-12-2-1-3-13(8-12)19-15(11-17)9-14(10-15)4-6-18-7-5-14/h1-3,8H,4-7,9-10H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile?
2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 338.27 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 66143731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).