3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile

C12H17NO3S — CID 115338302

IUPAC3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C(O)C2CC=CCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO3S/c13-8-12(6-7-17(15,16)9-12)11(14)10-4-2-1-3-5-10/h1-2,10-11,14H,3-7,9H2
InChIKeyCSXQTIUIQWHJHK-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.03
Rot. Bonds2

About 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile

3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338302) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338302
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C(O)C2CC=CCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO3S/c13-8-12(6-7-17(15,16)9-12)11(14)10-4-2-1-3-5-10/h1-2,10-11,14H,3-7,9H2
InChIKeyCSXQTIUIQWHJHK-UHFFFAOYSA-N
XLogP1.03
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-Dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 103277841
[3-(Aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol
CID 113290094

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile (CID 115338302) is 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile is N#CC1(C(O)C2CC=CCC2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is CSXQTIUIQWHJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-8-12(6-7-17(15,16)9-12)11(14)10-4-2-1-3-5-10/h1-2,10-11,14H,3-7,9H2.
What are the key properties of 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile?
3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 255.34 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).