N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide

C13H19NO2S — CID 107027091

IUPACN-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide
SMILESCCOCC(C)NC(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H19NO2S/c1-4-16-8-10(3)14-13(15)12-7-11(17)6-5-9(12)2/h5-7,10,17H,4,8H2,1-3H3,(H,14,15)
InChIKeyJTBWOFWEXXZRRK-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.44
Rot. Bonds5

About N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide

N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide (PubChem CID 107027091) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide
PubChem CID107027091
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide
SMILESCCOCC(C)NC(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H19NO2S/c1-4-16-8-10(3)14-13(15)12-7-11(17)6-5-9(12)2/h5-7,10,17H,4,8H2,1-3H3,(H,14,15)
InChIKeyJTBWOFWEXXZRRK-UHFFFAOYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429008
2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)-5-sulfanylbenzamide
CID 107025186
5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65396599
N-(1-ethoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82828956
N-(1-ethoxypropan-2-yl)-5-methyl-2-(propylamino)benzamide
CID 62510998
2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide
CID 106229815
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
N-(1-ethoxypropan-2-yl)-2-iodobenzamide
CID 47903574
2-methyl-N-(1-phenylpropyl)-5-sulfanylbenzamide
CID 107028146
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 114152245
N-(1-ethoxypropan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 47931232

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide (CID 107027091) is N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide is CCOCC(C)NC(=O)c1cc(S)ccc1C.
What is the InChIKey of N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is JTBWOFWEXXZRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-16-8-10(3)14-13(15)12-7-11(17)6-5-9(12)2/h5-7,10,17H,4,8H2,1-3H3,(H,14,15).
What are the key properties of N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide?
N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 253.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107027091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).