1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile

C19H21NO2S — CID 171948551

IUPAC1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C(=O)C3CC4CCCC(C3)S4=O)c2)CC1
InChIInChI=1S/C19H21NO2S/c20-12-19(7-8-19)15-4-1-3-13(9-15)18(21)14-10-16-5-2-6-17(11-14)23(16)22/h1,3-4,9,14,16-17H,2,5-8,10-11H2
InChIKeyWYMAMJDPCPORLW-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.50
Rot. Bonds3

About 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile

1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 171948551) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID171948551
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C(=O)C3CC4CCCC(C3)S4=O)c2)CC1
InChIInChI=1S/C19H21NO2S/c20-12-19(7-8-19)15-4-1-3-13(9-15)18(21)14-10-16-5-2-6-17(11-14)23(16)22/h1,3-4,9,14,16-17H,2,5-8,10-11H2
InChIKeyWYMAMJDPCPORLW-UHFFFAOYSA-N
XLogP3.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962731
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946466
(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947013
[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947685
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
CID 171939107
1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962732
(3-fluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947393
1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 43119035
3-(1-cyanocyclopropyl)-N-[(4-methylidenecyclohexyl)methyl]benzamide
CID 166302999

Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile (CID 171948551) is 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2cccc(C(=O)C3CC4CCCC(C3)S4=O)c2)CC1.
What is the InChIKey of 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is WYMAMJDPCPORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c20-12-19(7-8-19)15-4-1-3-13(9-15)18(21)14-10-16-5-2-6-17(11-14)23(16)22/h1,3-4,9,14,16-17H,2,5-8,10-11H2.
What are the key properties of 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile?
1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 327.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171948551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).