3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile

C15H19NO3S — CID 115338178

IUPAC3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCc1ccc(C(C)(O)C2(C#N)CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C15H19NO3S/c1-11-4-5-13(8-12(11)2)14(3,17)15(9-16)6-7-20(18,19)10-15/h4-5,8,17H,6-7,10H2,1-3H3
InChIKeyJPCNUQKCTVGIDY-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.84
Rot. Bonds2

About 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile

3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338178) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338178
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCc1ccc(C(C)(O)C2(C#N)CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C15H19NO3S/c1-11-4-5-13(8-12(11)2)14(3,17)15(9-16)6-7-20(18,19)10-15/h4-5,8,17H,6-7,10H2,1-3H3
InChIKeyJPCNUQKCTVGIDY-UHFFFAOYSA-N
XLogP1.84
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338161
3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
CID 103466442
3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
CID 63163023
3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338353
1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile
CID 80603503
1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
CID 80604006
3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338391
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol
CID 115338422
4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile
CID 79123776
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130907
3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile
CID 79129204
1-[1-hydroxy-1-(2-methoxyphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130468

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile (CID 115338178) is 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile is Cc1ccc(C(C)(O)C2(C#N)CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is JPCNUQKCTVGIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-4-5-13(8-12(11)2)14(3,17)15(9-16)6-7-20(18,19)10-15/h4-5,8,17H,6-7,10H2,1-3H3.
What are the key properties of 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile?
3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).