3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile

C14H21NO3S — CID 103277841

IUPAC3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCC1=CC(C)CC(C(O)C2(C#N)CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H21NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5,10,12-13,16H,3-4,6-7,9H2,1-2H3
InChIKeyVDMFHFPQQISAFN-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.67
Rot. Bonds2

About 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile

3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 103277841) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID103277841
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCC1=CC(C)CC(C(O)C2(C#N)CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H21NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5,10,12-13,16H,3-4,6-7,9H2,1-2H3
InChIKeyVDMFHFPQQISAFN-UHFFFAOYSA-N
XLogP1.67
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.67
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-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol
CID 10826941
[3-(Aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
CID 103277876
3-[Cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338302

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (CID 103277841) is 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is CC1=CC(C)CC(C(O)C2(C#N)CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is VDMFHFPQQISAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5,10,12-13,16H,3-4,6-7,9H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 283.39 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 103277841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).