1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one

C10H8F3NO3S — CID 2807610

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3S/c1-6(15)5-18-9-3-2-7(10(11,12)13)4-8(9)14(16)17/h2-4H,5H2,1H3
InChIKeyBWXYFHXXLNEBRI-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one

1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one (PubChem CID 2807610) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one
PubChem CID2807610
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3S/c1-6(15)5-18-9-3-2-7(10(11,12)13)4-8(9)14(16)17/h2-4H,5H2,1H3
InChIKeyBWXYFHXXLNEBRI-UHFFFAOYSA-N
XLogP3.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.29
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

2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
1-((2-Nitrophenyl)sulfanyl)propan-2-one
CID 822986
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
3-{[2-Nitro-4-(trifluoromethyl)phenyl]thio}-1,2-propanediol
CID 2965100
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290
Benzene, 1-(methylsulfinyl)-2-nitro-4-(trifluoromethyl)-
CID 2819902
1-[(2-Nitrophenyl)sulfanyl]butan-2-one
CID 62040865
4-Methylthio-3-nitrobenzotrifluoride
CID 2775520
2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
1-(Ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
CID 2820063
N,N-diethyl-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 798048

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one (CID 2807610) is 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one is CC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one?
The InChIKey is BWXYFHXXLNEBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c1-6(15)5-18-9-3-2-7(10(11,12)13)4-8(9)14(16)17/h2-4H,5H2,1H3.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one?
1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one has a molecular weight of 279.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one is sourced from PubChem (CID 2807610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).