3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile

C9H14N2O2S — CID 171936484

IUPAC3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile
SMILESN#CC1(N)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C9H14N2O2S/c10-6-9(11)4-7-2-1-3-8(5-9)14(7,12)13/h7-8H,1-5,11H2
InChIKeyUCQJTYSPJWPYNI-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.34
Rot. Bonds

About 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile

3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile (PubChem CID 171936484) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile.

Molecular Properties

Compound Name3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile
PubChem CID171936484
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile
SMILESN#CC1(N)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C9H14N2O2S/c10-6-9(11)4-7-2-1-3-8(5-9)14(7,12)13/h7-8H,1-5,11H2
InChIKeyUCQJTYSPJWPYNI-UHFFFAOYSA-N
XLogP0.34
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide
CID 177255740
9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171953211
4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957931
2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile
CID 171953048
1-amino-3,4-dimethylcyclohexane-1-carbonitrile
CID 64745262
1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962732
trans-(1R,3S)-1-amino-3-methylcyclohexane-1-carbonitrile
CID 30072442
1-amino-3-methoxycyclobutane-1-carbonitrile
CID 106822374
9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-amine
CID 171951254
4-amino-4-cyano-N-cyclopentyl-N-methylcyclohexane-1-carboxamide
CID 115151288
1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile
CID 130762628
5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile
CID 130870168

Frequently Asked Questions

What is the IUPAC name of 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile?
The IUPAC name of 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile (CID 171936484) is 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile.
What is the SMILES notation for 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile?
The canonical SMILES for 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile is N#CC1(N)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile?
The InChIKey is UCQJTYSPJWPYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c10-6-9(11)4-7-2-1-3-8(5-9)14(7,12)13/h7-8H,1-5,11H2.
What are the key properties of 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile?
3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile has a molecular weight of 214.29 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile is sourced from PubChem (CID 171936484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).