(E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide

C13H16ClNOS — CID 15085693

IUPAC(E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide
SMILESCS/C=C/C(C)(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNOS/c1-13(2,8-9-17-3)12(16)15-11-6-4-10(14)5-7-11/h4-9H,1-3H3,(H,15,16)/b9-8+
InChIKeyBDCMOXLECGLCFC-CMDGGOBGSA-N
MW269.80 g/mol
LogP4.18
Rot. Bonds4

About (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide

(E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide (PubChem CID 15085693) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide
PubChem CID15085693
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name(E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide
SMILESCS/C=C/C(C)(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNOS/c1-13(2,8-9-17-3)12(16)15-11-6-4-10(14)5-7-11/h4-9H,1-3H3,(H,15,16)/b9-8+
InChIKeyBDCMOXLECGLCFC-CMDGGOBGSA-N
XLogP4.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 10681593
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515
N-(4-acetylphenyl)-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968994
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
N-(4-chlorophenyl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968199
2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
CID 24823612
(2R)-N-(4-chlorophenyl)-3-[(S)-(4-chlorophenyl)sulfinyl]-2-hydroxy-2-methylpropanamide
CID 40512925
N-butan-2-yl-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108958264
N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide (CID 15085693) is (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide is CS/C=C/C(C)(C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide?
The InChIKey is BDCMOXLECGLCFC-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-13(2,8-9-17-3)12(16)15-11-6-4-10(14)5-7-11/h4-9H,1-3H3,(H,15,16)/b9-8+.
What are the key properties of (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide?
(E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide has a molecular weight of 269.80 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)-2,2-dimethyl-4-methylsulfanylbut-3-enamide is sourced from PubChem (CID 15085693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).