1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C10H10N2OS — CID 83668138

IUPAC1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(S)[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C10H10N2OS/c11-5-8-6-3-1-2-4-7(6)9(13)12-10(8)14/h1-4H2,(H2,12,13,14)
InChIKeyNKBSPPYPWMTEMY-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.41
Rot. Bonds

About 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 83668138) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID83668138
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(S)[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C10H10N2OS/c11-5-8-6-3-1-2-4-7(6)9(13)12-10(8)14/h1-4H2,(H2,12,13,14)
InChIKeyNKBSPPYPWMTEMY-UHFFFAOYSA-N
XLogP1.41
TPSA56.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 83668138) is 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c(S)[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is NKBSPPYPWMTEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c11-5-8-6-3-1-2-4-7(6)9(13)12-10(8)14/h1-4H2,(H2,12,13,14).
What are the key properties of 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 206.27 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 83668138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).