(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol

C10H12N2O5S — CID 18801486

IUPAC(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C10H12N2O5S/c13-10-6-18(16,17)5-9(10)11-7-1-3-8(4-2-7)12(14)15/h1-4,9-11,13H,5-6H2/t9-,10+/m0/s1
InChIKeyJALRHJXFOPEOCR-VHSXEESVSA-N
MW272.28 g/mol
LogP0.16
Rot. Bonds3

About (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol

(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol (PubChem CID 18801486) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol
PubChem CID18801486
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C10H12N2O5S/c13-10-6-18(16,17)5-9(10)11-7-1-3-8(4-2-7)12(14)15/h1-4,9-11,13H,5-6H2/t9-,10+/m0/s1
InChIKeyJALRHJXFOPEOCR-VHSXEESVSA-N
XLogP0.16
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.16
H-Bond Donors ≤ 52
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

1-N-(4-nitrophenyl)cyclopropane-1,2-diamine
CID 43598872
4-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795311
4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312
N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60660426
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 7058971
4-[(6-methoxy-3-pyridinyl)amino]-1,1-dioxothiolan-3-ol
CID 60884021
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
N-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642
4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321658
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol (CID 18801486) is (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol is O=[N+]([O-])c1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is JALRHJXFOPEOCR-VHSXEESVSA-N. The full InChI is InChI=1S/C10H12N2O5S/c13-10-6-18(16,17)5-9(10)11-7-1-3-8(4-2-7)12(14)15/h1-4,9-11,13H,5-6H2/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol?
(3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 272.28 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-nitroanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 18801486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).