(4-nitrophenyl)-(4-sulfanylphenyl)methanone

C13H9NO3S — CID 14374022

IUPAC(4-nitrophenyl)-(4-sulfanylphenyl)methanone
SMILESO=C(c1ccc(S)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3S/c15-13(10-3-7-12(18)8-4-10)9-1-5-11(6-2-9)14(16)17/h1-8,18H
InChIKeyIOJRJDSYAZRECI-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.11
Rot. Bonds3

About (4-nitrophenyl)-(4-sulfanylphenyl)methanone

(4-nitrophenyl)-(4-sulfanylphenyl)methanone (PubChem CID 14374022) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is (4-nitrophenyl)-(4-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(4-sulfanylphenyl)methanone
PubChem CID14374022
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name(4-nitrophenyl)-(4-sulfanylphenyl)methanone
SMILESO=C(c1ccc(S)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3S/c15-13(10-3-7-12(18)8-4-10)9-1-5-11(6-2-9)14(16)17/h1-8,18H
InChIKeyIOJRJDSYAZRECI-UHFFFAOYSA-N
XLogP3.11
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitrobenzoyl)benzoate
CID 6943506
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
4-(4-nitrobenzoyl)benzenediazonium
CID 18435097
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone
CID 15555294
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
ethane;1-(4-nitrophenyl)ethanone
CID 172597016

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(4-sulfanylphenyl)methanone?
The IUPAC name of (4-nitrophenyl)-(4-sulfanylphenyl)methanone (CID 14374022) is (4-nitrophenyl)-(4-sulfanylphenyl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(4-sulfanylphenyl)methanone?
The canonical SMILES for (4-nitrophenyl)-(4-sulfanylphenyl)methanone is O=C(c1ccc(S)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-(4-sulfanylphenyl)methanone?
The InChIKey is IOJRJDSYAZRECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-13(10-3-7-12(18)8-4-10)9-1-5-11(6-2-9)14(16)17/h1-8,18H.
What are the key properties of (4-nitrophenyl)-(4-sulfanylphenyl)methanone?
(4-nitrophenyl)-(4-sulfanylphenyl)methanone has a molecular weight of 259.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(4-sulfanylphenyl)methanone is sourced from PubChem (CID 14374022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).