2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile

C8H3F3N2O2S — CID 170996473

IUPAC2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(S)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N2O2S/c9-8(10,11)6-5(16)2-1-4(3-12)7(6)13(14)15/h1-2,16H
InChIKeyCBUBLASLTGRZHQ-UHFFFAOYSA-N
MW248.19 g/mol
LogP2.77
Rot. Bonds1

About 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile

2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile (PubChem CID 170996473) has the molecular formula C8H3F3N2O2S and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile
PubChem CID170996473
Molecular FormulaC8H3F3N2O2S
Molecular Weight248.19 g/mol
Exact Mass247.99
IUPAC Name2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(S)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N2O2S/c9-8(10,11)6-5(16)2-1-4(3-12)7(6)13(14)15/h1-2,16H
InChIKeyCBUBLASLTGRZHQ-UHFFFAOYSA-N
XLogP2.77
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 52.77
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-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
3-nitro-6-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170996425
3-methoxy-2-nitro-4-sulfanylbenzonitrile
CID 171028247
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
2-methoxy-3-nitro-4-sulfanylbenzonitrile
CID 150449960
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile (CID 170996473) is 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(S)c(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile?
The InChIKey is CBUBLASLTGRZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O2S/c9-8(10,11)6-5(16)2-1-4(3-12)7(6)13(14)15/h1-2,16H.
What are the key properties of 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile?
2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 248.19 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170996473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).