2,6-bis(3-nitrophenyl)thian-4-one

C17H14N2O5S — CID 10089760

IUPAC2,6-bis(3-nitrophenyl)thian-4-one
SMILESO=C1CC(c2cccc([N+](=O)[O-])c2)SC(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H14N2O5S/c20-15-9-16(11-3-1-5-13(7-11)18(21)22)25-17(10-15)12-4-2-6-14(8-12)19(23)24/h1-8,16-17H,9-10H2
InChIKeyGEHPHNXZQJBELR-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.38
Rot. Bonds4

About 2,6-bis(3-nitrophenyl)thian-4-one

2,6-bis(3-nitrophenyl)thian-4-one (PubChem CID 10089760) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 2,6-bis(3-nitrophenyl)thian-4-one.

Molecular Properties

Compound Name2,6-bis(3-nitrophenyl)thian-4-one
PubChem CID10089760
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name2,6-bis(3-nitrophenyl)thian-4-one
SMILESO=C1CC(c2cccc([N+](=O)[O-])c2)SC(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H14N2O5S/c20-15-9-16(11-3-1-5-13(7-11)18(21)22)25-17(10-15)12-4-2-6-14(8-12)19(23)24/h1-8,16-17H,9-10H2
InChIKeyGEHPHNXZQJBELR-UHFFFAOYSA-N
XLogP4.38
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
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

2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
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CID 142001294
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
8-(3-nitrophenyl)-6-azaspiro[2.5]octane
CID 175957530
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
4-acetyl-5-(3-nitrophenyl)oxolan-2-one
CID 3068265

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-nitrophenyl)thian-4-one?
The IUPAC name of 2,6-bis(3-nitrophenyl)thian-4-one (CID 10089760) is 2,6-bis(3-nitrophenyl)thian-4-one.
What is the SMILES notation for 2,6-bis(3-nitrophenyl)thian-4-one?
The canonical SMILES for 2,6-bis(3-nitrophenyl)thian-4-one is O=C1CC(c2cccc([N+](=O)[O-])c2)SC(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 2,6-bis(3-nitrophenyl)thian-4-one?
The InChIKey is GEHPHNXZQJBELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c20-15-9-16(11-3-1-5-13(7-11)18(21)22)25-17(10-15)12-4-2-6-14(8-12)19(23)24/h1-8,16-17H,9-10H2.
What are the key properties of 2,6-bis(3-nitrophenyl)thian-4-one?
2,6-bis(3-nitrophenyl)thian-4-one has a molecular weight of 358.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-nitrophenyl)thian-4-one is sourced from PubChem (CID 10089760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).