N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide

C13H17NO2S — CID 144564680

IUPACN-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide
SMILESC=C(C)C(O)NC(=O)Cc1ccc(SC)cc1
InChIInChI=1S/C13H17NO2S/c1-9(2)13(16)14-12(15)8-10-4-6-11(17-3)7-5-10/h4-7,13,16H,1,8H2,2-3H3,(H,14,15)
InChIKeyRNHKHKPMHJUUOS-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.96
Rot. Bonds5

About N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide

N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 144564680) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide
PubChem CID144564680
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide
SMILESC=C(C)C(O)NC(=O)Cc1ccc(SC)cc1
InChIInChI=1S/C13H17NO2S/c1-9(2)13(16)14-12(15)8-10-4-6-11(17-3)7-5-10/h4-7,13,16H,1,8H2,2-3H3,(H,14,15)
InChIKeyRNHKHKPMHJUUOS-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
2-(4-methylsulfanylphenyl)-N-prop-2-enylacetamide
CID 110771195
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
2-(4-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 47380839
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 68663310
1-(4-methylsulfanylphenyl)pentan-2-one
CID 91656008
N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 110790560
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
CID 115123036

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide (CID 144564680) is N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide is C=C(C)C(O)NC(=O)Cc1ccc(SC)cc1.
What is the InChIKey of N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is RNHKHKPMHJUUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9(2)13(16)14-12(15)8-10-4-6-11(17-3)7-5-10/h4-7,13,16H,1,8H2,2-3H3,(H,14,15).
What are the key properties of N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide?
N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 251.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 144564680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).