N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide

C10H13NOS — CID 145293797

IUPACN-[[2-(sulfanylmethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccccc1CS
InChIInChI=1S/C10H13NOS/c1-8(12)11-6-9-4-2-3-5-10(9)7-13/h2-5,13H,6-7H2,1H3,(H,11,12)
InChIKeyJPGRWMNJSRFIKW-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.75
Rot. Bonds3

About N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide

N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide (PubChem CID 145293797) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(sulfanylmethyl)phenyl]methyl]acetamide
PubChem CID145293797
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameN-[[2-(sulfanylmethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccccc1CS
InChIInChI=1S/C10H13NOS/c1-8(12)11-6-9-4-2-3-5-10(9)7-13/h2-5,13H,6-7H2,1H3,(H,11,12)
InChIKeyJPGRWMNJSRFIKW-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.75
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

ethane;N-[(2-ethylphenyl)methyl]acetamide
CID 142489172
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
N-[(2-tert-butylphenyl)methyl]acetamide
CID 89458599
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
2-acetamido-N-[(2-fluorophenyl)methyl]acetamide
CID 110686999
N-[[8-(hydroxymethyl)naphthalen-1-yl]methyl]acetamide
CID 59694936
N-[(2-fluoro-3-pyridinyl)methyl]acetamide
CID 130400765
1-[(2-hydroxyphenyl)methyl]-3-(2-oxopropyl)urea
CID 117235475
N-[(2,3,4-trihydroxyphenyl)methyl]acetamide
CID 160759755
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185
2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid
CID 11859455
dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate
CID 21040132

Frequently Asked Questions

What is the IUPAC name of N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide (CID 145293797) is N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide is CC(=O)NCc1ccccc1CS.
What is the InChIKey of N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide?
The InChIKey is JPGRWMNJSRFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-8(12)11-6-9-4-2-3-5-10(9)7-13/h2-5,13H,6-7H2,1H3,(H,11,12).
What are the key properties of N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide?
N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide has a molecular weight of 195.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 145293797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).