N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide

C13H17NO3S2 — CID 47156935

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S2/c15-13(9-18-12-4-2-1-3-5-12)14-8-11-6-7-19(16,17)10-11/h1-5,11H,6-10H2,(H,14,15)
InChIKeyQAUZRODLKVQTOK-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.33
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide

N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide (PubChem CID 47156935) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
PubChem CID47156935
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S2/c15-13(9-18-12-4-2-1-3-5-12)14-8-11-6-7-19(16,17)10-11/h1-5,11H,6-10H2,(H,14,15)
InChIKeyQAUZRODLKVQTOK-UHFFFAOYSA-N
XLogP1.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 86903702
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325127
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021405
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021406
3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 47282656
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006761
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide (CID 47156935) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide?
The InChIKey is QAUZRODLKVQTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c15-13(9-18-12-4-2-1-3-5-12)14-8-11-6-7-19(16,17)10-11/h1-5,11H,6-10H2,(H,14,15).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide has a molecular weight of 299.42 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 47156935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).