1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C16H13ClN2S — CID 2645777

IUPAC1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(-c3ccccc3Cl)[nH]c1=S)CCCC2
InChIInChI=1S/C16H13ClN2S/c17-14-8-4-3-7-12(14)15-11-6-2-1-5-10(11)13(9-18)16(20)19-15/h3-4,7-8H,1-2,5-6H2,(H,19,20)
InChIKeyDRCZQXMXMILRTM-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.82
Rot. Bonds1

About 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 2645777) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID2645777
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(-c3ccccc3Cl)[nH]c1=S)CCCC2
InChIInChI=1S/C16H13ClN2S/c17-14-8-4-3-7-12(14)15-11-6-2-1-5-10(11)13(9-18)16(20)19-15/h3-4,7-8H,1-2,5-6H2,(H,19,20)
InChIKeyDRCZQXMXMILRTM-UHFFFAOYSA-N
XLogP4.82
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.82
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 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 2645777) is 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(-c3ccccc3Cl)[nH]c1=S)CCCC2.
What is the InChIKey of 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is DRCZQXMXMILRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-14-8-4-3-7-12(14)15-11-6-2-1-5-10(11)13(9-18)16(20)19-15/h3-4,7-8H,1-2,5-6H2,(H,19,20).
What are the key properties of 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 300.81 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 2645777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).