2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C21H24N2OS — CID 1068691

IUPAC2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=CCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H24N2OS/c1-3-13-23-19(24)17-18(22-20(23)25-2)16-10-6-5-9-15(16)14-21(17)11-7-4-8-12-21/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3
InChIKeyQKANIKDMGKRHLS-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.58
Rot. Bonds3

About 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 1068691) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID1068691
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=CCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H24N2OS/c1-3-13-23-19(24)17-18(22-20(23)25-2)16-10-6-5-9-15(16)14-21(17)11-7-4-8-12-21/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3
InChIKeyQKANIKDMGKRHLS-UHFFFAOYSA-N
XLogP4.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 1068691) is 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is C=CCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is QKANIKDMGKRHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-3-13-23-19(24)17-18(22-20(23)25-2)16-10-6-5-9-15(16)14-21(17)11-7-4-8-12-21/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3.
What are the key properties of 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 352.50 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 1068691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).