4-methyl-2-sulfanylbenzamide

C8H9NOS — CID 89156088

IUPAC4-methyl-2-sulfanylbenzamide
SMILESCc1ccc(C(N)=O)c(S)c1
InChIInChI=1S/C8H9NOS/c1-5-2-3-6(8(9)10)7(11)4-5/h2-4,11H,1H3,(H2,9,10)
InChIKeyFRZIJELJXCFOMB-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.38
Rot. Bonds1

About 4-methyl-2-sulfanylbenzamide

4-methyl-2-sulfanylbenzamide (PubChem CID 89156088) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 4-methyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-methyl-2-sulfanylbenzamide
PubChem CID89156088
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name4-methyl-2-sulfanylbenzamide
SMILESCc1ccc(C(N)=O)c(S)c1
InChIInChI=1S/C8H9NOS/c1-5-2-3-6(8(9)10)7(11)4-5/h2-4,11H,1H3,(H2,9,10)
InChIKeyFRZIJELJXCFOMB-UHFFFAOYSA-N
XLogP1.38
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N,4-trimethyl-2-sulfanylbenzamide
CID 19856182
2-acetyl-4-methylbenzamide
CID 163253724
4-methyl-2-sulfanylbenzenecarboximidamide
CID 142196477
4-propan-2-yl-2-sulfanylbenzamide
CID 155744664
(2-hydroxy-4-sulfanylphenyl)-(4-methyl-2-sulfanylphenyl)methanone
CID 144572641
2-(hydroxymethyl)-5-methylbenzamide
CID 166888103
2-benzoyl-5-methylbenzamide
CID 69123799
2-sulfanyl-4-tritylbenzamide
CID 67328348
2-(2-aminoethoxy)-4-methylbenzamide
CID 62349382
2-(2-hydroxyethoxy)-4-methylbenzamide
CID 67742497
2-(4-aminophenoxy)-4-methylbenzamide
CID 62308033
1,5-dimethylindole-3-carboxamide
CID 119084556

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-sulfanylbenzamide?
The IUPAC name of 4-methyl-2-sulfanylbenzamide (CID 89156088) is 4-methyl-2-sulfanylbenzamide.
What is the SMILES notation for 4-methyl-2-sulfanylbenzamide?
The canonical SMILES for 4-methyl-2-sulfanylbenzamide is Cc1ccc(C(N)=O)c(S)c1.
What is the InChIKey of 4-methyl-2-sulfanylbenzamide?
The InChIKey is FRZIJELJXCFOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-5-2-3-6(8(9)10)7(11)4-5/h2-4,11H,1H3,(H2,9,10).
What are the key properties of 4-methyl-2-sulfanylbenzamide?
4-methyl-2-sulfanylbenzamide has a molecular weight of 167.23 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-sulfanylbenzamide is sourced from PubChem (CID 89156088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).