1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile

C18H21NO2S — CID 171962731

IUPAC1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C3(O)CC4CCCC(C3)S4=O)c2)CC1
InChIInChI=1S/C18H21NO2S/c19-12-17(7-8-17)13-3-1-4-14(9-13)18(20)10-15-5-2-6-16(11-18)22(15)21/h1,3-4,9,15-16,20H,2,5-8,10-11H2
InChIKeyBLXAAAIKRJXRER-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.89
Rot. Bonds2

About 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile

1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 171962731) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
PubChem CID171962731
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C3(O)CC4CCCC(C3)S4=O)c2)CC1
InChIInChI=1S/C18H21NO2S/c19-12-17(7-8-17)13-3-1-4-14(9-13)18(20)10-15-5-2-6-16(11-18)22(15)21/h1,3-4,9,15-16,20H,2,5-8,10-11H2
InChIKeyBLXAAAIKRJXRER-UHFFFAOYSA-N
XLogP2.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Difluoro-4-(3-hydroxy-9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954079
2,5-Difluoro-4-(3-hydroxy-9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954104
2-[4-Fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954153
2-[4-Fluoro-2-(3-hydroxy-9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954154
2-[4-Fluoro-2-(3-hydroxy-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954155
2-[2-Fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954178
2-[2-Fluoro-4-(3-hydroxy-9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954179
2-[2-Fluoro-4-(3-hydroxy-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954180
2-[4-Fluoro-3-(3-hydroxy-8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171954195
2-[4-Fluoro-3-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954203
2-[4-Fluoro-3-(3-hydroxy-9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954204
2-[4-Fluoro-3-(3-hydroxy-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
CID 171954205

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile (CID 171962731) is 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2cccc(C3(O)CC4CCCC(C3)S4=O)c2)CC1.
What is the InChIKey of 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is BLXAAAIKRJXRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c19-12-17(7-8-17)13-3-1-4-14(9-13)18(20)10-15-5-2-6-16(11-18)22(15)21/h1,3-4,9,15-16,20H,2,5-8,10-11H2.
What are the key properties of 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile?
1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 315.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171962731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).