N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide

C13H19NO2S — CID 114248145

IUPACN-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide
SMILESCCSCCCNC(=O)c1cccc(C)c1O
InChIInChI=1S/C13H19NO2S/c1-3-17-9-5-8-14-13(16)11-7-4-6-10(2)12(11)15/h4,6-7,15H,3,5,8-9H2,1-2H3,(H,14,16)
InChIKeyRMVRZXKCTCOZAD-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.57
Rot. Bonds6

About N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide

N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide (PubChem CID 114248145) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide
PubChem CID114248145
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide
SMILESCCSCCCNC(=O)c1cccc(C)c1O
InChIInChI=1S/C13H19NO2S/c1-3-17-9-5-8-14-13(16)11-7-4-6-10(2)12(11)15/h4,6-7,15H,3,5,8-9H2,1-2H3,(H,14,16)
InChIKeyRMVRZXKCTCOZAD-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide
CID 114248142
2-hydroxy-N-(3-iodopropyl)-3-methylbenzamide
CID 114504231
2-hydroxy-3-methyl-N-[4-(propan-2-ylamino)butyl]benzamide
CID 167628085
2-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60712545
2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide
CID 114247737
2-hydroxy-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 54934799
2-hydroxy-3-[(2-hydroxy-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 66172396
2,3-dimethyl-N-octadecylbenzamide
CID 174462915
N-decyl-2-fluoro-3-methylbenzamide
CID 81479719
2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid
CID 87883140
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide
CID 114309468
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide?
The IUPAC name of N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide (CID 114248145) is N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide is CCSCCCNC(=O)c1cccc(C)c1O.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide?
The InChIKey is RMVRZXKCTCOZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-17-9-5-8-14-13(16)11-7-4-6-10(2)12(11)15/h4,6-7,15H,3,5,8-9H2,1-2H3,(H,14,16).
What are the key properties of N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide?
N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide has a molecular weight of 253.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide is sourced from PubChem (CID 114248145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).