N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide

C12H17NO3S — CID 79214484

IUPACN-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
SMILESCOC(CNC(=O)c1ccc(SC)cc1)OC
InChIInChI=1S/C12H17NO3S/c1-15-11(16-2)8-13-12(14)9-4-6-10(17-3)7-5-9/h4-7,11H,8H2,1-3H3,(H,13,14)
InChIKeyKNBXESUPDAGFNQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.76
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide

N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide (PubChem CID 79214484) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
PubChem CID79214484
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
SMILESCOC(CNC(=O)c1ccc(SC)cc1)OC
InChIInChI=1S/C12H17NO3S/c1-15-11(16-2)8-13-12(14)9-4-6-10(17-3)7-5-9/h4-7,11H,8H2,1-3H3,(H,13,14)
InChIKeyKNBXESUPDAGFNQ-UHFFFAOYSA-N
XLogP1.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
CID 97416840
N-(2,2-dimethoxyethyl)-4-iodobenzamide
CID 10903782
4-acetamido-N-(2,2-dimethoxyethyl)benzamide
CID 110463963
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
N-(2-amino-2-phenylethyl)-4-methylsulfanylbenzamide
CID 79217340
4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
CID 111451310
N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
CID 114317601
2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid
CID 43387687
N-(2,2-dimethoxyethyl)-3-hydroxy-4-methoxybenzamide
CID 79726174
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
CID 114163276
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide (CID 79214484) is N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide is COC(CNC(=O)c1ccc(SC)cc1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide?
The InChIKey is KNBXESUPDAGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-15-11(16-2)8-13-12(14)9-4-6-10(17-3)7-5-9/h4-7,11H,8H2,1-3H3,(H,13,14).
What are the key properties of N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide?
N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide has a molecular weight of 255.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 79214484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).