3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

C17H19NOS — CID 171946524

IUPAC3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESCc1cccc(C#N)c1C(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C17H19NOS/c1-11-4-2-5-12(10-18)16(11)17(19)13-8-14-6-3-7-15(9-13)20-14/h2,4-5,13-15H,3,6-9H2,1H3
InChIKeyBXRSYWVCNSXERG-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.11
Rot. Bonds2

About 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (PubChem CID 171946524) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
PubChem CID171946524
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESCc1cccc(C#N)c1C(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C17H19NOS/c1-11-4-2-5-12(10-18)16(11)17(19)13-8-14-6-3-7-15(9-13)20-14/h2,4-5,13-15H,3,6-9H2,1H3
InChIKeyBXRSYWVCNSXERG-UHFFFAOYSA-N
XLogP4.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946549
3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171939904
cyclobutyl-(2,6-dimethylphenyl)methanone
CID 24724132
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286
2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171939863
(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947293
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946674
cyclopentyl-(2,6-dimethylphenyl)methanone
CID 24724167
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487
tritio 2-cyano-6-methylbenzoate
CID 88949376

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The IUPAC name of 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (CID 171946524) is 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.
What is the SMILES notation for 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The canonical SMILES for 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is Cc1cccc(C#N)c1C(=O)C1CC2CCCC(C1)S2.
What is the InChIKey of 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The InChIKey is BXRSYWVCNSXERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-4-2-5-12(10-18)16(11)17(19)13-8-14-6-3-7-15(9-13)20-14/h2,4-5,13-15H,3,6-9H2,1H3.
What are the key properties of 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile has a molecular weight of 285.41 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171946524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).