1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile

C18H21NO3S — CID 171962732

IUPAC1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C3(O)CC4CCCC(C3)S4(=O)=O)c2)CC1
InChIInChI=1S/C18H21NO3S/c19-12-17(7-8-17)13-3-1-4-14(9-13)18(20)10-15-5-2-6-16(11-18)23(15,21)22/h1,3-4,9,15-16,20H,2,5-8,10-11H2
InChIKeyCBBNYAIGRAFAAO-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.56
Rot. Bonds2

About 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile

1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 171962732) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
PubChem CID171962732
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C3(O)CC4CCCC(C3)S4(=O)=O)c2)CC1
InChIInChI=1S/C18H21NO3S/c19-12-17(7-8-17)13-3-1-4-14(9-13)18(20)10-15-5-2-6-16(11-18)23(15,21)22/h1,3-4,9,15-16,20H,2,5-8,10-11H2
InChIKeyCBBNYAIGRAFAAO-UHFFFAOYSA-N
XLogP2.56
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile with MolForge

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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-(3-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958423
3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171965040
4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957931
3-(4-fluoro-3-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959317
1-(3-hydroxyphenyl)cyclopropane-1-carbonitrile
CID 66875026
1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962770
4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956735
3-(3-fluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959029
1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile
CID 171948551
9,9-dioxo-3-(2,3,5,6-tetrafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955368
3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171960110

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile (CID 171962732) is 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2cccc(C3(O)CC4CCCC(C3)S4(=O)=O)c2)CC1.
What is the InChIKey of 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is CBBNYAIGRAFAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c19-12-17(7-8-17)13-3-1-4-14(9-13)18(20)10-15-5-2-6-16(11-18)23(15,21)22/h1,3-4,9,15-16,20H,2,5-8,10-11H2.
What are the key properties of 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile?
1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 331.44 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171962732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).