[2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone

C18H13NO4S — CID 25104776

IUPAC[2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone
SMILESCSc1oc(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H13NO4S/c1-24-18-15(17(20)13-5-3-2-4-6-13)11-16(23-18)12-7-9-14(10-8-12)19(21)22/h2-11H,1H3
InChIKeyKOHBDSBGUXCTLB-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.81
Rot. Bonds5

About [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone

[2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone (PubChem CID 25104776) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone
PubChem CID25104776
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name[2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone
SMILESCSc1oc(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H13NO4S/c1-24-18-15(17(20)13-5-3-2-4-6-13)11-16(23-18)12-7-9-14(10-8-12)19(21)22/h2-11H,1H3
InChIKeyKOHBDSBGUXCTLB-UHFFFAOYSA-N
XLogP4.81
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
[3-(4-nitrophenyl)naphthalen-1-yl]-phenylmethanone
CID 102418781
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
[2-(furan-2-yl)-5-nitrophenyl]-phenylmethanone
CID 168528552
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
2-(4-nitrophenyl)-1-benzofuran
CID 638459
[2-amino-6-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylphenyl]-phenylmethanone
CID 10939825

Frequently Asked Questions

What is the IUPAC name of [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone?
The IUPAC name of [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone (CID 25104776) is [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone.
What is the SMILES notation for [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone?
The canonical SMILES for [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone is CSc1oc(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone?
The InChIKey is KOHBDSBGUXCTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c1-24-18-15(17(20)13-5-3-2-4-6-13)11-16(23-18)12-7-9-14(10-8-12)19(21)22/h2-11H,1H3.
What are the key properties of [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone?
[2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone has a molecular weight of 339.37 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfanyl-5-(4-nitrophenyl)furan-3-yl]-phenylmethanone is sourced from PubChem (CID 25104776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).