2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide

C13H17NO2S — CID 143392310

IUPAC2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(SCCCOC)cc1
InChIInChI=1S/C13H17NO2S/c1-10(13(14)15)11-4-6-12(7-5-11)17-9-3-8-16-2/h4-7H,1,3,8-9H2,2H3,(H2,14,15)
InChIKeyJFVGJDUBLVLDLU-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.31
Rot. Bonds7

About 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide

2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide (PubChem CID 143392310) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide
PubChem CID143392310
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(SCCCOC)cc1
InChIInChI=1S/C13H17NO2S/c1-10(13(14)15)11-4-6-12(7-5-11)17-9-3-8-16-2/h4-7H,1,3,8-9H2,2H3,(H2,14,15)
InChIKeyJFVGJDUBLVLDLU-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
2-[3,4-bis(2-methoxyethoxy)phenyl]prop-2-enamide
CID 154641411
3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine
CID 143392646
4-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857081
[5-(3-methoxypropylsulfanyl)-2-pyridinyl]methanamine
CID 115490313
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-amino-3-(3-methoxypropylsulfanyl)-N-methylbenzamide
CID 63856095
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
methyl 4-[3-(methylamino)propylsulfanyl]benzoate
CID 106441067
methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate
CID 118579626
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide (CID 143392310) is 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide is C=C(C(N)=O)c1ccc(SCCCOC)cc1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is JFVGJDUBLVLDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(13(14)15)11-4-6-12(7-5-11)17-9-3-8-16-2/h4-7H,1,3,8-9H2,2H3,(H2,14,15).
What are the key properties of 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide?
2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 251.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 143392310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).