1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one

C15H12FNO3S — CID 43793891

IUPAC1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H12FNO3S/c16-12-7-5-11(6-8-12)14(18)9-10-21-15-4-2-1-3-13(15)17(19)20/h1-8H,9-10H2
InChIKeyAKDZYFSICYLJTE-UHFFFAOYSA-N
MW305.33 g/mol
LogP4.10
Rot. Bonds6

About 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one

1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one (PubChem CID 43793891) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
PubChem CID43793891
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H12FNO3S/c16-12-7-5-11(6-8-12)14(18)9-10-21-15-4-2-1-3-13(15)17(19)20/h1-8H,9-10H2
InChIKeyAKDZYFSICYLJTE-UHFFFAOYSA-N
XLogP4.10
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
1-(5-fluoro-2-hydroxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801526
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
CID 43801539
2-amino-4-(2-nitrophenyl)sulfanylbutanamide
CID 55143582
N'-(4-fluorophenyl)sulfonyl-2-(2-nitrophenyl)sulfanylacetohydrazide
CID 134096706
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-butylsulfanyl-2-nitrobenzene
CID 12646349
1-(4-fluorophenyl)-3-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 107781225
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992512
1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one (CID 43793891) is 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one is O=C(CCSc1ccccc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one?
The InChIKey is AKDZYFSICYLJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-12-7-5-11(6-8-12)14(18)9-10-21-15-4-2-1-3-13(15)17(19)20/h1-8H,9-10H2.
What are the key properties of 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one?
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one has a molecular weight of 305.33 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 43793891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).