O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate

C12H13NO3S2 — CID 101207713

IUPACO-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C12H13NO3S2/c1-2-16-12(17)18-8-10(14)13-11(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKeyPSBNXELRYDCPHF-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.00
Rot. Bonds4

About O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate

O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate (PubChem CID 101207713) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
PubChem CID101207713
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC NameO-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C12H13NO3S2/c1-2-16-12(17)18-8-10(14)13-11(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKeyPSBNXELRYDCPHF-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl phenacylsulfanylmethanethioate
CID 3787768
O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate
CID 10848620
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 162399422
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
methyl 3-benzamido-3-oxopropanoate
CID 11345054
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
CID 66138071
ethyl (E)-4,5-dibenzamidopent-4-enoate
CID 6377265
N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 58910568
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
benzohydrazide;propane
CID 90709051

Frequently Asked Questions

What is the IUPAC name of O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate (CID 101207713) is O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate is CCOC(=S)SCC(=O)NC(=O)c1ccccc1.
What is the InChIKey of O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate?
The InChIKey is PSBNXELRYDCPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-2-16-12(17)18-8-10(14)13-11(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15).
What are the key properties of O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate?
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate has a molecular weight of 283.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate is sourced from PubChem (CID 101207713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).