S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate

C12H14ClNO2S — CID 58860362

IUPACS-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc(NC(=O)CCl)cc1
InChIInChI=1S/C12H14ClNO2S/c1-9(15)17-7-6-10-2-4-11(5-3-10)14-12(16)8-13/h2-5H,6-8H2,1H3,(H,14,16)
InChIKeySOSOYUWFQFJRRS-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.69
Rot. Bonds5

About S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate

S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate (PubChem CID 58860362) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate
PubChem CID58860362
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC NameS-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc(NC(=O)CCl)cc1
InChIInChI=1S/C12H14ClNO2S/c1-9(15)17-7-6-10-2-4-11(5-3-10)14-12(16)8-13/h2-5H,6-8H2,1H3,(H,14,16)
InChIKeySOSOYUWFQFJRRS-UHFFFAOYSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
2-[4-[(2-chloroacetyl)amino]phenyl]-N,N-dimethylacetamide
CID 43699528
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
N-[4-(2-chloroethyl)phenyl]-3-phenylpropanamide
CID 114299237
S-(3-phenylpropyl) ethanethioate
CID 11008825
4-chloro-N-(4-heptylphenyl)-3-oxobutanamide
CID 86085625
2-chloro-N-(4-phenylsulfanylphenyl)acetamide
CID 12734393
2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate
CID 157206246
N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide
CID 114299169
N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 3295905
3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride
CID 119769613

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate (CID 58860362) is S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate is CC(=O)SCCc1ccc(NC(=O)CCl)cc1.
What is the InChIKey of S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate?
The InChIKey is SOSOYUWFQFJRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-9(15)17-7-6-10-2-4-11(5-3-10)14-12(16)8-13/h2-5H,6-8H2,1H3,(H,14,16).
What are the key properties of S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate?
S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate has a molecular weight of 271.77 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 58860362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).