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

C8H3F3N2O2S — CID 170996403

IUPAC6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c([N+](=O)[O-])ccc(C(F)(F)F)c1S
InChIInChI=1S/C8H3F3N2O2S/c9-8(10,11)5-1-2-6(13(14)15)4(3-12)7(5)16/h1-2,16H
InChIKeyBWURMLBEOJVKLP-UHFFFAOYSA-N
MW248.19 g/mol
LogP2.77
Rot. Bonds1

About 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile

6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile (PubChem CID 170996403) has the molecular formula C8H3F3N2O2S and a molecular weight of 248.19 g/mol. Its IUPAC name is 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
PubChem CID170996403
Molecular FormulaC8H3F3N2O2S
Molecular Weight248.19 g/mol
Exact Mass247.99
IUPAC Name6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c([N+](=O)[O-])ccc(C(F)(F)F)c1S
InChIInChI=1S/C8H3F3N2O2S/c9-8(10,11)5-1-2-6(13(14)15)4(3-12)7(5)16/h1-2,16H
InChIKeyBWURMLBEOJVKLP-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

2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
3-nitro-6-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170996425
3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
2-(bromomethyl)-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171024635
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
2-nitro-6-sulfanylbenzonitrile
CID 150896521
6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
CID 174554770
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
3-amino-2-nitro-6-(trifluoromethyl)benzenethiol
CID 70181204

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile (CID 170996403) is 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile is N#Cc1c([N+](=O)[O-])ccc(C(F)(F)F)c1S.
What is the InChIKey of 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile?
The InChIKey is BWURMLBEOJVKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O2S/c9-8(10,11)5-1-2-6(13(14)15)4(3-12)7(5)16/h1-2,16H.
What are the key properties of 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile?
6-nitro-2-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 6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170996403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).