2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile

C23H27N3OS — CID 2967958

IUPAC2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
SMILESCCCCn1c(SCC#N)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H27N3OS/c1-2-3-14-26-21(27)19-20(25-22(26)28-15-13-24)18-10-6-5-9-17(18)16-23(19)11-7-4-8-12-23/h5-6,9-10H,2-4,7-8,11-12,14-16H2,1H3
InChIKeyVBOJWVNORTZLDI-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.08
Rot. Bonds5

About 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile

2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile (PubChem CID 2967958) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
PubChem CID2967958
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
SMILESCCCCn1c(SCC#N)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H27N3OS/c1-2-3-14-26-21(27)19-20(25-22(26)28-15-13-24)18-10-6-5-9-17(18)16-23(19)11-7-4-8-12-23/h5-6,9-10H,2-4,7-8,11-12,14-16H2,1H3
InChIKeyVBOJWVNORTZLDI-UHFFFAOYSA-N
XLogP5.08
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile (CID 2967958) is 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile is CCCCn1c(SCC#N)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile?
The InChIKey is VBOJWVNORTZLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-2-3-14-26-21(27)19-20(25-22(26)28-15-13-24)18-10-6-5-9-17(18)16-23(19)11-7-4-8-12-23/h5-6,9-10H,2-4,7-8,11-12,14-16H2,1H3.
What are the key properties of 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile?
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile has a molecular weight of 393.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 2967958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).