3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide

C13H17NO2S — CID 113358445

IUPAC3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1ccc(C)c(O)c1
InChIInChI=1S/C13H17NO2S/c1-3-7-17-8-6-14-13(16)11-5-4-10(2)12(15)9-11/h3-5,9,15H,1,6-8H2,2H3,(H,14,16)
InChIKeyZSTSLEOIKFAKFR-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.35
Rot. Bonds6

About 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide

3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide (PubChem CID 113358445) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
PubChem CID113358445
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1ccc(C)c(O)c1
InChIInChI=1S/C13H17NO2S/c1-3-7-17-8-6-14-13(16)11-5-4-10(2)12(15)9-11/h3-5,9,15H,1,6-8H2,2H3,(H,14,16)
InChIKeyZSTSLEOIKFAKFR-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 103956768
4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425113
N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide
CID 106433477
5-amino-2,4-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425136
3-hydroxy-N-(2-hydroxyethyl)-4-methylbenzamide
CID 43416195
3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 114187122
2-amino-6-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425056
3-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62664549
3-hydroxy-4-methyl-N-pent-4-en-2-ylbenzamide
CID 115993829
3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425062
3-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzamide
CID 61017535
2-bromo-N-(2-prop-2-enylsulfanylethyl)furan-3-carboxamide
CID 106898564

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The IUPAC name of 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide (CID 113358445) is 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide.
What is the SMILES notation for 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The canonical SMILES for 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide is C=CCSCCNC(=O)c1ccc(C)c(O)c1.
What is the InChIKey of 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The InChIKey is ZSTSLEOIKFAKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-7-17-8-6-14-13(16)11-5-4-10(2)12(15)9-11/h3-5,9,15H,1,6-8H2,2H3,(H,14,16).
What are the key properties of 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide has a molecular weight of 251.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide is sourced from PubChem (CID 113358445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).