2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile

C13H16N2O2S — CID 107106517

IUPAC2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N2O2S/c1-10-3-2-4-11(9-14)13(10)15-12-5-7-18(16,17)8-6-12/h2-4,12,15H,5-8H2,1H3
InChIKeyJEOKPRHSOUBJTP-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.86
Rot. Bonds2

About 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile

2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile (PubChem CID 107106517) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
PubChem CID107106517
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N2O2S/c1-10-3-2-4-11(9-14)13(10)15-12-5-7-18(16,17)8-6-12/h2-4,12,15H,5-8H2,1H3
InChIKeyJEOKPRHSOUBJTP-UHFFFAOYSA-N
XLogP1.86
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
CID 107107233
2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile
CID 107467134
3-methyl-2-(piperidin-3-ylamino)benzonitrile
CID 107111395
3-methyl-2-[(2-methylcyclopentyl)amino]benzonitrile
CID 107106887
4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 54937722
2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
CID 81298951
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
CID 107106362
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
2-(cyclopentylamino)-3-nitrobenzonitrile
CID 175743449
2-(2,6-dimethylanilino)benzonitrile
CID 29041998
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile (CID 107106517) is 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile?
The InChIKey is JEOKPRHSOUBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-3-2-4-11(9-14)13(10)15-12-5-7-18(16,17)8-6-12/h2-4,12,15H,5-8H2,1H3.
What are the key properties of 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile?
2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 107106517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).