(E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide

C16H23NOS — CID 143199471

IUPAC(E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide
SMILESC/C=C(/Sc1ccccc1)C(=O)NC(C)CC(C)C
InChIInChI=1S/C16H23NOS/c1-5-15(19-14-9-7-6-8-10-14)16(18)17-13(4)11-12(2)3/h5-10,12-13H,11H2,1-4H3,(H,17,18)/b15-5+
InChIKeyPKWGBIIUQKIIST-PJQLUOCWSA-N
MW277.43 g/mol
LogP4.23
Rot. Bonds6

About (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide

(E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide (PubChem CID 143199471) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide
PubChem CID143199471
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name(E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide
SMILESC/C=C(/Sc1ccccc1)C(=O)NC(C)CC(C)C
InChIInChI=1S/C16H23NOS/c1-5-15(19-14-9-7-6-8-10-14)16(18)17-13(4)11-12(2)3/h5-10,12-13H,11H2,1-4H3,(H,17,18)/b15-5+
InChIKeyPKWGBIIUQKIIST-PJQLUOCWSA-N
XLogP4.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
N-(1-phenylpropan-2-yl)-2-phenylsulfanylacetamide
CID 142934157
3-hydroxy-N-(4-methylpentan-2-yl)-3-phenylbutanamide
CID 110026094
2-chloro-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 7311900
N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenylsulfanylpropanamide
CID 61246212
(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid
CID 20656151
3-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43240764
2-fluoro-N-(4-methylpentan-2-yl)benzamide
CID 3729415
N-[(2R)-1,1,1-trideuterio-4-methylpentan-2-yl]benzamide
CID 176730302
2-anilino-N-(4-hydroxypentan-2-yl)acetamide
CID 113376266

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide?
The IUPAC name of (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide (CID 143199471) is (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide.
What is the SMILES notation for (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide?
The canonical SMILES for (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide is C/C=C(/Sc1ccccc1)C(=O)NC(C)CC(C)C.
What is the InChIKey of (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide?
The InChIKey is PKWGBIIUQKIIST-PJQLUOCWSA-N. The full InChI is InChI=1S/C16H23NOS/c1-5-15(19-14-9-7-6-8-10-14)16(18)17-13(4)11-12(2)3/h5-10,12-13H,11H2,1-4H3,(H,17,18)/b15-5+.
What are the key properties of (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide?
(E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide has a molecular weight of 277.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide is sourced from PubChem (CID 143199471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).