2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide

C13H19NOS — CID 115167394

IUPAC2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCc1cc(C)c(CCNC(=O)CS)cc1C
InChIInChI=1S/C13H19NOS/c1-9-6-11(3)12(7-10(9)2)4-5-14-13(15)8-16/h6-7,16H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyPUAPAFYJGZSDMF-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.20
Rot. Bonds4

About 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide

2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 115167394) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
PubChem CID115167394
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCc1cc(C)c(CCNC(=O)CS)cc1C
InChIInChI=1S/C13H19NOS/c1-9-6-11(3)12(7-10(9)2)4-5-14-13(15)8-16/h6-7,16H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyPUAPAFYJGZSDMF-UHFFFAOYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.20
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-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167371
2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115167183
N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167356
2-cyano-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 115173278
2-oxo-N-[2-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 115175921
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]butanamide
CID 110788062
N-[2-(2-hydroxyphenyl)ethyl]-2-sulfanylacetamide
CID 141064188
1-(hydroxymethyl)-N-[2-(2,4,5-trimethylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115182400
N-(3-hydroxypropyl)-2-(2,4,5-trimethylphenyl)acetamide
CID 96661088
3-(2,4,5-trimethylphenyl)propanehydrazide
CID 116843486
3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163499
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 115167394) is 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide is Cc1cc(C)c(CCNC(=O)CS)cc1C.
What is the InChIKey of 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide?
The InChIKey is PUAPAFYJGZSDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-6-11(3)12(7-10(9)2)4-5-14-13(15)8-16/h6-7,16H,4-5,8H2,1-3H3,(H,14,15).
What are the key properties of 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide?
2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 237.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 115167394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).