2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C25H26N2OS — CID 135422785

IUPAC2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(CSCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H26N2OS/c28-24-22-23(26-21(27-24)17-29-16-18-9-3-1-4-10-18)20-12-6-5-11-19(20)15-25(22)13-7-2-8-14-25/h1,3-6,9-12H,2,7-8,13-17H2,(H,26,27,28)
InChIKeyRPBHSHBPLYXRCF-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.63
Rot. Bonds4

About 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135422785) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135422785
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(CSCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H26N2OS/c28-24-22-23(26-21(27-24)17-29-16-18-9-3-1-4-10-18)20-12-6-5-11-19(20)15-25(22)13-7-2-8-14-25/h1,3-6,9-12H,2,7-8,13-17H2,(H,26,27,28)
InChIKeyRPBHSHBPLYXRCF-UHFFFAOYSA-N
XLogP5.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135422785) is 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is O=c1[nH]c(CSCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is RPBHSHBPLYXRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS/c28-24-22-23(26-21(27-24)17-29-16-18-9-3-1-4-10-18)20-12-6-5-11-19(20)15-25(22)13-7-2-8-14-25/h1,3-6,9-12H,2,7-8,13-17H2,(H,26,27,28).
What are the key properties of 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 402.56 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135422785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).