4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile

C13H14F2N2S — CID 43831040

IUPAC4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)c2c([nH]c1=S)CCCCCC2
InChIInChI=1S/C13H14F2N2S/c14-12(15)11-8-5-3-1-2-4-6-10(8)17-13(18)9(11)7-16/h12H,1-6H2,(H,17,18)
InChIKeyRPMJKYGMIULNDR-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.21
Rot. Bonds1

About 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile

4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile (PubChem CID 43831040) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile
PubChem CID43831040
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)c2c([nH]c1=S)CCCCCC2
InChIInChI=1S/C13H14F2N2S/c14-12(15)11-8-5-3-1-2-4-6-10(8)17-13(18)9(11)7-16/h12H,1-6H2,(H,17,18)
InChIKeyRPMJKYGMIULNDR-UHFFFAOYSA-N
XLogP4.21
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile (CID 43831040) is 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile is N#Cc1c(C(F)F)c2c([nH]c1=S)CCCCCC2.
What is the InChIKey of 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile?
The InChIKey is RPMJKYGMIULNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c14-12(15)11-8-5-3-1-2-4-6-10(8)17-13(18)9(11)7-16/h12H,1-6H2,(H,17,18).
What are the key properties of 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile?
4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile has a molecular weight of 268.33 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 43831040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).