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

C20H30ClNO2S — CID 143618427

IUPACbutane;2-(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.CCCC
InChIInChI=1S/C16H20ClNO2S.C4H10/c1-10(12(3)19)11(2)18-15(20)16(4,5)21-14-8-6-13(17)7-9-14;1-3-4-2/h6-9,19H,2H2,1,3-5H3,(H,18,20);3-4H2,1-2H3/b12-10-;
InChIKeyFRJWBNSSYRANSH-BBJSDXRSSA-N
MW383.99 g/mol
LogP6.50
Rot. Bonds6

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

butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide (PubChem CID 143618427) has the molecular formula C20H30ClNO2S and a molecular weight of 383.99 g/mol. Its IUPAC name is butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Namebutane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide
PubChem CID143618427
Molecular FormulaC20H30ClNO2S
Molecular Weight383.99 g/mol
Exact Mass383.17
IUPAC Namebutane;2-(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.CCCC
InChIInChI=1S/C16H20ClNO2S.C4H10/c1-10(12(3)19)11(2)18-15(20)16(4,5)21-14-8-6-13(17)7-9-14;1-3-4-2/h6-9,19H,2H2,1,3-5H3,(H,18,20);3-4H2,1-2H3/b12-10-;
InChIKeyFRJWBNSSYRANSH-BBJSDXRSSA-N
XLogP6.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.99
LogP ≤ 56.50
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'}

Analyze butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

3-[(4-chlorophenyl)sulfanyl]-4-hydroxy-6-methylpyridin-2(1H)-one
CID 54694338
N-tert-butyl-4,4-dichloro-3-(4-chlorophenyl)sulfanylbut-3-enamide
CID 134922260
2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide
CID 162600202
N-(tert-butyl)-3-[(4-chlorophenyl)sulfanyl]propanamide
CID 846834
N-tert-butyl-2-[(4-chlorophenyl)sulfanyl]propanamide
CID 3120346
N-[2-(4-chlorophenylthio)-1,1-dimethylethyl]propionamide
CID 18349624
2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide
CID 70666039
(2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 785169
(2R)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 785170
3-(4-chlorophenyl)sulfinyl-4-hydroxy-6-methyl-1H-pyridin-2-one
CID 54708468
2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide
CID 143618428

Frequently Asked Questions

What is the IUPAC name of butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide?
The IUPAC name of butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide (CID 143618427) is butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide.
What is the SMILES notation for butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide?
The canonical SMILES for butane;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.CCCC.
What is the InChIKey of butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide?
The InChIKey is FRJWBNSSYRANSH-BBJSDXRSSA-N. The full InChI is InChI=1S/C16H20ClNO2S.C4H10/c1-10(12(3)19)11(2)18-15(20)16(4,5)21-14-8-6-13(17)7-9-14;1-3-4-2/h6-9,19H,2H2,1,3-5H3,(H,18,20);3-4H2,1-2H3/b12-10-;.
What are the key properties of butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide?
butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide has a molecular weight of 383.99 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-(4-chlorophenyl)sulfanyl-N-[(3Z)-4-hydroxy-3-methylpenta-1,3-dien-2-yl]-2-methylpropanamide is sourced from PubChem (CID 143618427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).