1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile

C12H19NO3S — CID 79131134

IUPAC1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(C2(O)CCS(=O)(=O)C2)CCCCCC1
InChIInChI=1S/C12H19NO3S/c13-9-11(5-3-1-2-4-6-11)12(14)7-8-17(15,16)10-12/h14H,1-8,10H2
InChIKeyKMTSRRRLZGIDDU-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.40
Rot. Bonds1

About 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile

1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile (PubChem CID 79131134) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile
PubChem CID79131134
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(C2(O)CCS(=O)(=O)C2)CCCCCC1
InChIInChI=1S/C12H19NO3S/c13-9-11(5-3-1-2-4-6-11)12(14)7-8-17(15,16)10-12/h14H,1-8,10H2
InChIKeyKMTSRRRLZGIDDU-UHFFFAOYSA-N
XLogP1.40
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile
CID 115338136
1-(1-hydroxycycloheptyl)cyclopentane-1-carbonitrile
CID 79129448
3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile
CID 103565488
1-(4-hydroxypiperidin-4-yl)cyclooctane-1-carbonitrile
CID 80603343
3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338342
1-(3-hydroxyoxan-3-yl)cyclooctane-1-carbonitrile
CID 80603437
3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile
CID 106874771
1-(4-hydroxyazepan-4-yl)cycloheptane-1-carbonitrile
CID 103983054
1-(2-hydroxy-1,3-dihydroinden-2-yl)cyclooctane-1-carbonitrile
CID 80603084
1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile
CID 79852706
2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
CID 115338365
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile (CID 79131134) is 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile is N#CC1(C2(O)CCS(=O)(=O)C2)CCCCCC1.
What is the InChIKey of 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile?
The InChIKey is KMTSRRRLZGIDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c13-9-11(5-3-1-2-4-6-11)12(14)7-8-17(15,16)10-12/h14H,1-8,10H2.
What are the key properties of 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile?
1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile has a molecular weight of 257.35 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 79131134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).