3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile

C12H19NO4S — CID 106874771

IUPAC3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCOC1CCCCC1(O)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO4S/c1-17-10-4-2-3-5-12(10,14)11(8-13)6-7-18(15,16)9-11/h10,14H,2-7,9H2,1H3
InChIKeyUPVFTJKOTVKZFY-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.63
Rot. Bonds2

About 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile

3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 106874771) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID106874771
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCOC1CCCCC1(O)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO4S/c1-17-10-4-2-3-5-12(10,14)11(8-13)6-7-18(15,16)9-11/h10,14H,2-7,9H2,1H3
InChIKeyUPVFTJKOTVKZFY-UHFFFAOYSA-N
XLogP0.63
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-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

3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile
CID 115338136
1-hydroxy-2-methoxycyclohexane-1-carbonitrile
CID 86013365
3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile
CID 103565488
1-(3-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carbonitrile
CID 79131134
3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338342
2-methoxy-1-(methylamino)cyclohexane-1-carbonitrile
CID 106872820
3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514371
3-cyclohexyl-1,1-dioxothiolan-3-ol
CID 63162854
2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile
CID 106874794
(2-acetyloxy-2-cyanocyclohexyl) acetate
CID 54492124
2-methoxycyclohexane-1,1-diamine
CID 22418278
2-(1-hydroxy-2-methoxycyclohexyl)acetaldehyde
CID 106875208

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile (CID 106874771) is 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile is COC1CCCCC1(O)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is UPVFTJKOTVKZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-17-10-4-2-3-5-12(10,14)11(8-13)6-7-18(15,16)9-11/h10,14H,2-7,9H2,1H3.
What are the key properties of 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile?
3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 273.35 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methoxycyclohexyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 106874771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).