3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile

C12H13ClN2O2S — CID 63922863

IUPAC3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile
SMILESN#CC1(Nc2ccc(Cl)cc2)CCCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O2S/c13-10-2-4-11(5-3-10)15-12(8-14)6-1-7-18(16,17)9-12/h2-5,15H,1,6-7,9H2
InChIKeyBHOWKSQZMOTIGW-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.22
Rot. Bonds2

About 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile

3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile (PubChem CID 63922863) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile
PubChem CID63922863
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile
SMILESN#CC1(Nc2ccc(Cl)cc2)CCCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O2S/c13-10-2-4-11(5-3-10)15-12(8-14)6-1-7-18(16,17)9-12/h2-5,15H,1,6-7,9H2
InChIKeyBHOWKSQZMOTIGW-UHFFFAOYSA-N
XLogP2.22
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile
CID 63922864
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
CID 63923259
4-(4-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982820
1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile
CID 63923459
3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile
CID 63922865
1-(4-methylsulfonylanilino)cyclohexane-1-carbonitrile
CID 126549254
2-(4-chlorophenyl)-N-(1-cyanocyclopentyl)acetamide
CID 60659352
3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79958604
3-(4-chlorophenyl)-N-(1-cyanocyclopentyl)propanamide
CID 78830459
4-chloro-N-(1-cyanocyclohexyl)-2-hydroxybenzamide
CID 60717137
1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43827990
4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982863

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile?
The IUPAC name of 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile (CID 63922863) is 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile.
What is the SMILES notation for 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile?
The canonical SMILES for 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile is N#CC1(Nc2ccc(Cl)cc2)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile?
The InChIKey is BHOWKSQZMOTIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-10-2-4-11(5-3-10)15-12(8-14)6-1-7-18(16,17)9-12/h2-5,15H,1,6-7,9H2.
What are the key properties of 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile?
3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile has a molecular weight of 284.77 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile is sourced from PubChem (CID 63922863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).