S-(2-acetamido-2-oxoethyl) benzenecarbothioate

C11H11NO3S — CID 12837857

IUPACS-(2-acetamido-2-oxoethyl) benzenecarbothioate
SMILESCC(=O)NC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C11H11NO3S/c1-8(13)12-10(14)7-16-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,14)
InChIKeyBTQUOHWMRGSUSP-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.22
Rot. Bonds3

About S-(2-acetamido-2-oxoethyl) benzenecarbothioate

S-(2-acetamido-2-oxoethyl) benzenecarbothioate (PubChem CID 12837857) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is S-(2-acetamido-2-oxoethyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2-acetamido-2-oxoethyl) benzenecarbothioate
PubChem CID12837857
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC NameS-(2-acetamido-2-oxoethyl) benzenecarbothioate
SMILESCC(=O)NC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C11H11NO3S/c1-8(13)12-10(14)7-16-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,14)
InChIKeyBTQUOHWMRGSUSP-UHFFFAOYSA-N
XLogP1.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate
CID 12837890
N-acetyl-2-benzhydrylsulfanylacetamide
CID 23347852
N-acetyl-2-tritylsulfanylacetamide
CID 12837901
S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
CID 2371904
sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 88657381
3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid
CID 123572015
ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 144727349
S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate
CID 118604279
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
CID 101207713
S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 90452282
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
2-acetamido-3,3-diphenylprop-2-enoic acid
CID 134870656

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamido-2-oxoethyl) benzenecarbothioate?
The IUPAC name of S-(2-acetamido-2-oxoethyl) benzenecarbothioate (CID 12837857) is S-(2-acetamido-2-oxoethyl) benzenecarbothioate.
What is the SMILES notation for S-(2-acetamido-2-oxoethyl) benzenecarbothioate?
The canonical SMILES for S-(2-acetamido-2-oxoethyl) benzenecarbothioate is CC(=O)NC(=O)CSC(=O)c1ccccc1.
What is the InChIKey of S-(2-acetamido-2-oxoethyl) benzenecarbothioate?
The InChIKey is BTQUOHWMRGSUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-8(13)12-10(14)7-16-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,14).
What are the key properties of S-(2-acetamido-2-oxoethyl) benzenecarbothioate?
S-(2-acetamido-2-oxoethyl) benzenecarbothioate has a molecular weight of 237.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamido-2-oxoethyl) benzenecarbothioate is sourced from PubChem (CID 12837857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).