S-(2-acetamido-4-chlorophenyl) ethanethioate

C10H10ClNO2S — CID 71445024

IUPACS-(2-acetamido-4-chlorophenyl) ethanethioate
SMILESCC(=O)Nc1cc(Cl)ccc1SC(C)=O
InChIInChI=1S/C10H10ClNO2S/c1-6(13)12-9-5-8(11)3-4-10(9)15-7(2)14/h3-5H,1-2H3,(H,12,13)
InChIKeyNFYMSDGHBSZWQJ-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.94
Rot. Bonds2

About S-(2-acetamido-4-chlorophenyl) ethanethioate

S-(2-acetamido-4-chlorophenyl) ethanethioate (PubChem CID 71445024) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is S-(2-acetamido-4-chlorophenyl) ethanethioate.

Molecular Properties

Compound NameS-(2-acetamido-4-chlorophenyl) ethanethioate
PubChem CID71445024
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC NameS-(2-acetamido-4-chlorophenyl) ethanethioate
SMILESCC(=O)Nc1cc(Cl)ccc1SC(C)=O
InChIInChI=1S/C10H10ClNO2S/c1-6(13)12-9-5-8(11)3-4-10(9)15-7(2)14/h3-5H,1-2H3,(H,12,13)
InChIKeyNFYMSDGHBSZWQJ-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetamidophenyl phenyl sulfide
CID 365383
2-Methyl-1,5-benzothiazepin-4(5H)-one
CID 44913
2(3H)-Benzothiazolone, 5-chloro-
CID 603829
2-chloro-N-(2-((4-chlorophenyl)sulfanyl)phenyl)acetamide
CID 2384590
S-2-(3-chlorophenylamino)-2-oxoethyl carbamothioate
CID 873501
N1-(3-chloro-4-fluorophenyl)-2-(methylthio)acetamide
CID 2806035
2-chloro-N-(2-(methylsulfanyl)phenyl)acetamide
CID 2362554
4-Acetamido-4'-chlorodiphenyl sulfone
CID 246667
1-(3-Chlorophenyl)-3-(2-methylsulfanylphenyl)urea
CID 2226935
6-Chloro-1lambda~6~,4-benzothiazine-1,1,3(2H,4H)-trione
CID 22164056
S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate
CID 53374865
2-[(4-chlorophenyl)sulfanyl]-N-phenylacetamide
CID 302745

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamido-4-chlorophenyl) ethanethioate?
The IUPAC name of S-(2-acetamido-4-chlorophenyl) ethanethioate (CID 71445024) is S-(2-acetamido-4-chlorophenyl) ethanethioate.
What is the SMILES notation for S-(2-acetamido-4-chlorophenyl) ethanethioate?
The canonical SMILES for S-(2-acetamido-4-chlorophenyl) ethanethioate is CC(=O)Nc1cc(Cl)ccc1SC(C)=O.
What is the InChIKey of S-(2-acetamido-4-chlorophenyl) ethanethioate?
The InChIKey is NFYMSDGHBSZWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c1-6(13)12-9-5-8(11)3-4-10(9)15-7(2)14/h3-5H,1-2H3,(H,12,13).
What are the key properties of S-(2-acetamido-4-chlorophenyl) ethanethioate?
S-(2-acetamido-4-chlorophenyl) ethanethioate has a molecular weight of 243.72 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamido-4-chlorophenyl) ethanethioate is sourced from PubChem (CID 71445024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).