3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile

C13H22N2O3S — CID 115338342

IUPAC3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile
SMILESCCN1CCCC(O)(C2(C#N)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22N2O3S/c1-2-15-7-3-4-13(16,5-8-15)12(10-14)6-9-19(17,18)11-12/h16H,2-9,11H2,1H3
InChIKeyQBHZFWGBAAMLMF-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.55
Rot. Bonds2

About 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile

3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338342) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338342
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile
SMILESCCN1CCCC(O)(C2(C#N)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22N2O3S/c1-2-15-7-3-4-13(16,5-8-15)12(10-14)6-9-19(17,18)11-12/h16H,2-9,11H2,1H3
InChIKeyQBHZFWGBAAMLMF-UHFFFAOYSA-N
XLogP0.55
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile
CID 115338136
3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile
CID 103715853
1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79131642
3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile
CID 103565488
4-[1-(aminomethyl)cycloheptyl]-1-ethylazepan-4-ol
CID 79125587
1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile
CID 79131134
4-ethyl-1-(4-hydroxy-1-propylazepan-4-yl)cyclohexane-1-carbonitrile
CID 79123843
3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile
CID 103715854
1-ethyl-4-hydroxypiperidine-4-carbonitrile
CID 43436600
3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile
CID 106874771
1-(1-hydroxycycloheptyl)cyclopentane-1-carbonitrile
CID 79129448
4-[1-(aminomethyl)-4-ethylcyclohexyl]-1-ethylazepan-4-ol
CID 79123962

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile (CID 115338342) is 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile is CCN1CCCC(O)(C2(C#N)CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is QBHZFWGBAAMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-15-7-3-4-13(16,5-8-15)12(10-14)6-9-19(17,18)11-12/h16H,2-9,11H2,1H3.
What are the key properties of 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile?
3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 286.40 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).