N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide

C12H17NO3S — CID 114248142

IUPACN-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide
SMILESCCSCCCNC(=O)c1c(O)cccc1O
InChIInChI=1S/C12H17NO3S/c1-2-17-8-4-7-13-12(16)11-9(14)5-3-6-10(11)15/h3,5-6,14-15H,2,4,7-8H2,1H3,(H,13,16)
InChIKeyLCDVYURAPYRFBJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.97
Rot. Bonds6

About N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide

N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide (PubChem CID 114248142) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide
PubChem CID114248142
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide
SMILESCCSCCCNC(=O)c1c(O)cccc1O
InChIInChI=1S/C12H17NO3S/c1-2-17-8-4-7-13-12(16)11-9(14)5-3-6-10(11)15/h3,5-6,14-15H,2,4,7-8H2,1H3,(H,13,16)
InChIKeyLCDVYURAPYRFBJ-UHFFFAOYSA-N
XLogP1.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide
CID 114248145
2,6-dihydroxy-N-(2-methylsulfanylethyl)benzamide
CID 103890422
2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid
CID 87883140
2,6-dihydroxy-N-(2-methoxyethyl)benzamide
CID 103748859
2,6-dihydroxy-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103890698
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465
N-(5-chloro-4-methylpentyl)-2,6-dihydroxybenzamide
CID 106157251
2,6-dihydroxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 107690240
2,6-dihydroxy-N-(3-hydroxybutyl)benzamide
CID 103890654
2,6-dihydroxy-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 103890327
2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide
CID 114247737
2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid
CID 174520305

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide?
The IUPAC name of N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide (CID 114248142) is N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide is CCSCCCNC(=O)c1c(O)cccc1O.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide?
The InChIKey is LCDVYURAPYRFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-17-8-4-7-13-12(16)11-9(14)5-3-6-10(11)15/h3,5-6,14-15H,2,4,7-8H2,1H3,(H,13,16).
What are the key properties of N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide?
N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide has a molecular weight of 255.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide is sourced from PubChem (CID 114248142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).