N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide

C12H14N2O5S2 — CID 7371428

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccccc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S2/c15-12(13-9-5-6-21(18,19)8-9)7-20-11-4-2-1-3-10(11)14(16)17/h1-4,9H,5-8H2,(H,13,15)/t9-/m1/s1
InChIKeyNFHUCEPKMFACGS-SECBINFHSA-N
MW330.39 g/mol
LogP0.99
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide (PubChem CID 7371428) has the molecular formula C12H14N2O5S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
PubChem CID7371428
Molecular FormulaC12H14N2O5S2
Molecular Weight330.39 g/mol
Exact Mass330.03
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccccc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S2/c15-12(13-9-5-6-21(18,19)8-9)7-20-11-4-2-1-3-10(11)14(16)17/h1-4,9H,5-8H2,(H,13,15)/t9-/m1/s1
InChIKeyNFHUCEPKMFACGS-SECBINFHSA-N
XLogP0.99
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 47012967
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6591172
N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 18593880
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide
CID 7825396
N-(1,1-dioxothiolan-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4572602
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide (CID 7371428) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide is O=C(CSc1ccccc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide?
The InChIKey is NFHUCEPKMFACGS-SECBINFHSA-N. The full InChI is InChI=1S/C12H14N2O5S2/c15-12(13-9-5-6-21(18,19)8-9)7-20-11-4-2-1-3-10(11)14(16)17/h1-4,9H,5-8H2,(H,13,15)/t9-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide has a molecular weight of 330.39 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 7371428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).