2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide

C16H20ClNO2S — CID 143618428

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide
SMILESC=C(NC(=O)C(C)(C)Sc1ccc(Cl)cc1)/C(C)=C(/C)O
InChIInChI=1S/C16H20ClNO2S/c1-10(12(3)19)11(2)18-15(20)16(4,5)21-14-8-6-13(17)7-9-14/h6-9,19H,2H2,1,3-5H3,(H,18,20)/b12-10-
InChIKeyGQXHYGRGBNBSQF-BENRWUELSA-N
MW325.86 g/mol
LogP4.69
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide

2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide (PubChem CID 143618428) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide
PubChem CID143618428
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide
SMILESC=C(NC(=O)C(C)(C)Sc1ccc(Cl)cc1)/C(C)=C(/C)O
InChIInChI=1S/C16H20ClNO2S/c1-10(12(3)19)11(2)18-15(20)16(4,5)21-14-8-6-13(17)7-9-14/h6-9,19H,2H2,1,3-5H3,(H,18,20)/b12-10-
InChIKeyGQXHYGRGBNBSQF-BENRWUELSA-N
XLogP4.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide (CID 143618428) is 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide is C=C(NC(=O)C(C)(C)Sc1ccc(Cl)cc1)/C(C)=C(/C)O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide?
The InChIKey is GQXHYGRGBNBSQF-BENRWUELSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-10(12(3)19)11(2)18-15(20)16(4,5)21-14-8-6-13(17)7-9-14/h6-9,19H,2H2,1,3-5H3,(H,18,20)/b12-10-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide?
2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide has a molecular weight of 325.86 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide is sourced from PubChem (CID 143618428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).