2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

C17H19NOS — CID 171946549

IUPAC2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESCc1ccc(C(=O)C2CC3CCCC(C2)S3)cc1C#N
InChIInChI=1S/C17H19NOS/c1-11-5-6-12(7-14(11)10-18)17(19)13-8-15-3-2-4-16(9-13)20-15/h5-7,13,15-16H,2-4,8-9H2,1H3
InChIKeyPXHNUQBFJDGBIN-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.11
Rot. Bonds2

About 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (PubChem CID 171946549) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
PubChem CID171946549
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESCc1ccc(C(=O)C2CC3CCCC(C2)S3)cc1C#N
InChIInChI=1S/C17H19NOS/c1-11-5-6-12(7-14(11)10-18)17(19)13-8-15-3-2-4-16(9-13)20-15/h5-7,13,15-16H,2-4,8-9H2,1H3
InChIKeyPXHNUQBFJDGBIN-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

(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946524
2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171939863
3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171939904
3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946674
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286
2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945875
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
3-cyano-4-methylbenzoic acid
CID 10012188
(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
9H-fluoren-9-ylmethyl 3-(3-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The IUPAC name of 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (CID 171946549) is 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.
What is the SMILES notation for 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The canonical SMILES for 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is Cc1ccc(C(=O)C2CC3CCCC(C2)S3)cc1C#N.
What is the InChIKey of 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The InChIKey is PXHNUQBFJDGBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-5-6-12(7-14(11)10-18)17(19)13-8-15-3-2-4-16(9-13)20-15/h5-7,13,15-16H,2-4,8-9H2,1H3.
What are the key properties of 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
2-methyl-5-(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 2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171946549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).