1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone

C14H11NO5S — CID 43801511

IUPAC1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11NO5S/c16-12-6-1-9(7-13(12)17)14(18)8-21-11-4-2-10(3-5-11)15(19)20/h1-7,16-17H,8H2
InChIKeyVRPPMIJBXGZPHI-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.98
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 43801511) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
PubChem CID43801511
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11NO5S/c16-12-6-1-9(7-13(12)17)14(18)8-21-11-4-2-10(3-5-11)15(19)20/h1-7,16-17H,8H2
InChIKeyVRPPMIJBXGZPHI-UHFFFAOYSA-N
XLogP2.98
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801481
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299663
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone (CID 43801511) is 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is VRPPMIJBXGZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-12-6-1-9(7-13(12)17)14(18)8-21-11-4-2-10(3-5-11)15(19)20/h1-7,16-17H,8H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 305.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 43801511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).