N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide

C13H15NO2S3 — CID 24894423

IUPACN-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide
SMILESCCSC(=S)SCC(=O)c1cccc(NC(C)=O)c1
InChIInChI=1S/C13H15NO2S3/c1-3-18-13(17)19-8-12(16)10-5-4-6-11(7-10)14-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKeyCYMKTWZJWFXBKS-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.60
Rot. Bonds5

About N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide

N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide (PubChem CID 24894423) has the molecular formula C13H15NO2S3 and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide
PubChem CID24894423
Molecular FormulaC13H15NO2S3
Molecular Weight313.47 g/mol
Exact Mass313.03
IUPAC NameN-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide
SMILESCCSC(=S)SCC(=O)c1cccc(NC(C)=O)c1
InChIInChI=1S/C13H15NO2S3/c1-3-18-13(17)19-8-12(16)10-5-4-6-11(7-10)14-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKeyCYMKTWZJWFXBKS-UHFFFAOYSA-N
XLogP3.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide?
The IUPAC name of N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide (CID 24894423) is N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide?
The canonical SMILES for N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide is CCSC(=S)SCC(=O)c1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide?
The InChIKey is CYMKTWZJWFXBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S3/c1-3-18-13(17)19-8-12(16)10-5-4-6-11(7-10)14-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide?
N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide has a molecular weight of 313.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]acetamide is sourced from PubChem (CID 24894423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).