1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile

C14H15NO2S — CID 114277499

IUPAC1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile
SMILESN#CC1(C/C=C/c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C14H15NO2S/c15-11-14(9-10-18(16,17)12-14)8-4-7-13-5-2-1-3-6-13/h1-7H,8-10,12H2/b7-4+
InChIKeyCPOKNLDVYDMUDT-QPJJXVBHSA-N
MW261.35 g/mol
LogP2.42
Rot. Bonds3

About 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile

1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile (PubChem CID 114277499) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile
PubChem CID114277499
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile
SMILESN#CC1(C/C=C/c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C14H15NO2S/c15-11-14(9-10-18(16,17)12-14)8-4-7-13-5-2-1-3-6-13/h1-7H,8-10,12H2/b7-4+
InChIKeyCPOKNLDVYDMUDT-QPJJXVBHSA-N
XLogP2.42
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130559193
3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 115337707
3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 115337683
3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514346
1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile
CID 115337642
3-(3-methyl-1,1-dioxothiolan-3-yl)-1-(3-phenylprop-2-enyl)-1-propylurea
CID 171134949
3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea
CID 131932756
3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514383
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
4,4-bis[(E)-3-phenylprop-2-enyl]-3,5-dihydro-2H-furan-1-ium-5-ide
CID 101200919
[(E)-3-(1,2-dimethylcyclopent-2-en-1-yl)prop-1-enyl]benzene
CID 138964219
2-ethyl-2-[(E)-3-phenylprop-2-enyl]oxetane
CID 22177287

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile?
The IUPAC name of 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile (CID 114277499) is 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile.
What is the SMILES notation for 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile?
The canonical SMILES for 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile is N#CC1(C/C=C/c2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile?
The InChIKey is CPOKNLDVYDMUDT-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H15NO2S/c15-11-14(9-10-18(16,17)12-14)8-4-7-13-5-2-1-3-6-13/h1-7H,8-10,12H2/b7-4+.
What are the key properties of 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile?
1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile has a molecular weight of 261.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile is sourced from PubChem (CID 114277499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).