6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile

C7H3F3N2S — CID 131093511

IUPAC6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(=S)ccc1C(F)(F)F
InChIInChI=1S/C7H3F3N2S/c8-7(9,10)4-1-2-6(13)12-5(4)3-11/h1-2H,(H,12,13)
InChIKeyMRMOQDQVAMDQLC-UHFFFAOYSA-N
MW204.18 g/mol
LogP2.63
Rot. Bonds

About 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile

6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile (PubChem CID 131093511) has the molecular formula C7H3F3N2S and a molecular weight of 204.18 g/mol. Its IUPAC name is 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile
PubChem CID131093511
Molecular FormulaC7H3F3N2S
Molecular Weight204.18 g/mol
Exact Mass204.00
IUPAC Name6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(=S)ccc1C(F)(F)F
InChIInChI=1S/C7H3F3N2S/c8-7(9,10)4-1-2-6(13)12-5(4)3-11/h1-2H,(H,12,13)
InChIKeyMRMOQDQVAMDQLC-UHFFFAOYSA-N
XLogP2.63
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile?
The IUPAC name of 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile (CID 131093511) is 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile?
The canonical SMILES for 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile is N#Cc1[nH]c(=S)ccc1C(F)(F)F.
What is the InChIKey of 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile?
The InChIKey is MRMOQDQVAMDQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2S/c8-7(9,10)4-1-2-6(13)12-5(4)3-11/h1-2H,(H,12,13).
What are the key properties of 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile?
6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile has a molecular weight of 204.18 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-3-(trifluoromethyl)-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 131093511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).