S-(2-benzamidoethyl) ethanethioate

C11H13NO2S — CID 24975049

IUPACS-(2-benzamidoethyl) ethanethioate
SMILESCC(=O)SCCNC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2S/c1-9(13)15-8-7-12-11(14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
InChIKeyHABUACIDSRKSGP-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.70
Rot. Bonds4

About S-(2-benzamidoethyl) ethanethioate

S-(2-benzamidoethyl) ethanethioate (PubChem CID 24975049) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is S-(2-benzamidoethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-benzamidoethyl) ethanethioate
PubChem CID24975049
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameS-(2-benzamidoethyl) ethanethioate
SMILESCC(=O)SCCNC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2S/c1-9(13)15-8-7-12-11(14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
InChIKeyHABUACIDSRKSGP-UHFFFAOYSA-N
XLogP1.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
CID 58608910
S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate
CID 10945372
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
N-(4-oxopentyl)benzamide
CID 10798281
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-[2-(methylcarbamoylamino)ethyl]benzamide
CID 47152136
N-ethylbenzamide
CID 160772566
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726
2-benzamidoethyl nitrate
CID 10536408
N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide
CID 134471122
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761

Frequently Asked Questions

What is the IUPAC name of S-(2-benzamidoethyl) ethanethioate?
The IUPAC name of S-(2-benzamidoethyl) ethanethioate (CID 24975049) is S-(2-benzamidoethyl) ethanethioate.
What is the SMILES notation for S-(2-benzamidoethyl) ethanethioate?
The canonical SMILES for S-(2-benzamidoethyl) ethanethioate is CC(=O)SCCNC(=O)c1ccccc1.
What is the InChIKey of S-(2-benzamidoethyl) ethanethioate?
The InChIKey is HABUACIDSRKSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-9(13)15-8-7-12-11(14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14).
What are the key properties of S-(2-benzamidoethyl) ethanethioate?
S-(2-benzamidoethyl) ethanethioate has a molecular weight of 223.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-benzamidoethyl) ethanethioate is sourced from PubChem (CID 24975049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).