2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene

C10H10F3NO2S — CID 125487128

IUPAC2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene
SMILESCCCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO2S/c1-2-5-17-9-4-3-7(10(11,12)13)6-8(9)14(15)16/h3-4,6H,2,5H2,1H3
InChIKeyLLUWDYQFSVLQCW-UHFFFAOYSA-N
MW265.26 g/mol
LogP4.12
Rot. Bonds4

About 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene

2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene (PubChem CID 125487128) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene
PubChem CID125487128
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene
SMILESCCCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO2S/c1-2-5-17-9-4-3-7(10(11,12)13)6-8(9)14(15)16/h3-4,6H,2,5H2,1H3
InChIKeyLLUWDYQFSVLQCW-UHFFFAOYSA-N
XLogP4.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene (CID 125487128) is 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene is CCCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is LLUWDYQFSVLQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c1-2-5-17-9-4-3-7(10(11,12)13)6-8(9)14(15)16/h3-4,6H,2,5H2,1H3.
What are the key properties of 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene?
2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 265.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 125487128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).