4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]

C24H24OS — CID 15364629

IUPAC4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]
SMILESc1ccc(C2=C(c3ccccc3)SC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C24H24OS/c1-3-7-18(8-4-1)22-23(19-9-5-2-6-10-19)26-24(25-22)20-12-16-11-17(14-20)15-21(24)13-16/h1-10,16-17,20-21H,11-15H2
InChIKeyHSNYWAPJHCETOK-UHFFFAOYSA-N
MW360.52 g/mol
LogP6.43
Rot. Bonds2

About 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]

4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane] (PubChem CID 15364629) has the molecular formula C24H24OS and a molecular weight of 360.52 g/mol. Its IUPAC name is 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane].

Molecular Properties

Compound Name4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]
PubChem CID15364629
Molecular FormulaC24H24OS
Molecular Weight360.52 g/mol
Exact Mass360.15
IUPAC Name4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]
SMILESc1ccc(C2=C(c3ccccc3)SC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C24H24OS/c1-3-7-18(8-4-1)22-23(19-9-5-2-6-10-19)26-24(25-22)20-12-16-11-17(14-20)15-21(24)13-16/h1-10,16-17,20-21H,11-15H2
InChIKeyHSNYWAPJHCETOK-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one
CID 10881522
2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene
CID 135058714
2,2-bis(2-methylphenyl)adamantane
CID 173019574
2'-chloro-4'-phenylspiro[adamantane-2,9'-fluorene]
CID 168798512
methyl-phenyl-(3-tricyclo[3.3.1.03,7]nonanyl)sulfanium
CID 147153536
CID 15960717
CID 15960717
2-(2-methylphenyl)adamantan-2-ol
CID 14198294
1-[4-[4-(3-methyl-5-phenylphenyl)phenyl]naphthalen-1-yl]adamantane
CID 169055147
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393636
CID 59312516
CID 59312516
(2-bromo-2-adamantyl)-phenylmethanone
CID 10245377
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363

Frequently Asked Questions

What is the IUPAC name of 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]?
The IUPAC name of 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane] (CID 15364629) is 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane].
What is the SMILES notation for 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]?
The canonical SMILES for 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane] is c1ccc(C2=C(c3ccccc3)SC3(O2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]?
The InChIKey is HSNYWAPJHCETOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24OS/c1-3-7-18(8-4-1)22-23(19-9-5-2-6-10-19)26-24(25-22)20-12-16-11-17(14-20)15-21(24)13-16/h1-10,16-17,20-21H,11-15H2.
What are the key properties of 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]?
4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane] has a molecular weight of 360.52 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane] is sourced from PubChem (CID 15364629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).