(Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide

C14H18ClNOS — CID 134087898

IUPAC(Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C\SCc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNOS/c1-11(2)9-16-14(17)6-7-18-10-12-4-3-5-13(15)8-12/h3-8,11H,9-10H2,1-2H3,(H,16,17)/b7-6-
InChIKeyXOQWSRZYHCEOAU-SREVYHEPSA-N
MW283.82 g/mol
LogP3.86
Rot. Bonds6

About (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide

(Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide (PubChem CID 134087898) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide
PubChem CID134087898
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name(Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C\SCc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNOS/c1-11(2)9-16-14(17)6-7-18-10-12-4-3-5-13(15)8-12/h3-8,11H,9-10H2,1-2H3,(H,16,17)/b7-6-
InChIKeyXOQWSRZYHCEOAU-SREVYHEPSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.86
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

(E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide
CID 134093332
2-[(3-chlorophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 55024264
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)propyl]acetamide
CID 120831411
(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
CID 14940613
1-N-[2-(3-chlorophenyl)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043911
(2S)-2-[(3-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100718634
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514
(2S)-2-(3-chlorophenoxy)-N-(2-methylpropyl)propanamide
CID 966270
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031428
(E)-3-(3-chlorophenyl)-N-(2-hydroxy-4-methylpentyl)prop-2-enamide
CID 103771519
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132721692

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide (CID 134087898) is (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C=C\SCc1cccc(Cl)c1.
What is the InChIKey of (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is XOQWSRZYHCEOAU-SREVYHEPSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-11(2)9-16-14(17)6-7-18-10-12-4-3-5-13(15)8-12/h3-8,11H,9-10H2,1-2H3,(H,16,17)/b7-6-.
What are the key properties of (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide?
(Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 283.82 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 134087898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).