N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide

C14H16Cl3NOS — CID 134922260

IUPACN-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide
SMILESCC(C)(C)NC(=O)CC(Sc1ccc(Cl)cc1)=C(Cl)Cl
InChIInChI=1S/C14H16Cl3NOS/c1-14(2,3)18-12(19)8-11(13(16)17)20-10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyJYLOLXKIKFTLBR-UHFFFAOYSA-N
MW352.71 g/mol
LogP5.38
Rot. Bonds4

About N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide

N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide (PubChem CID 134922260) has the molecular formula C14H16Cl3NOS and a molecular weight of 352.71 g/mol. Its IUPAC name is N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide.

Molecular Properties

Compound NameN-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide
PubChem CID134922260
Molecular FormulaC14H16Cl3NOS
Molecular Weight352.71 g/mol
Exact Mass351.00
IUPAC NameN-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide
SMILESCC(C)(C)NC(=O)CC(Sc1ccc(Cl)cc1)=C(Cl)Cl
InChIInChI=1S/C14H16Cl3NOS/c1-14(2,3)18-12(19)8-11(13(16)17)20-10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyJYLOLXKIKFTLBR-UHFFFAOYSA-N
XLogP5.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.71
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide?
The IUPAC name of N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide (CID 134922260) is N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide.
What is the SMILES notation for N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide?
The canonical SMILES for N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide is CC(C)(C)NC(=O)CC(Sc1ccc(Cl)cc1)=C(Cl)Cl.
What is the InChIKey of N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide?
The InChIKey is JYLOLXKIKFTLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NOS/c1-14(2,3)18-12(19)8-11(13(16)17)20-10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide?
N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide has a molecular weight of 352.71 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide is sourced from PubChem (CID 134922260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).