4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one

C19H20O2S — CID 10881522

IUPAC4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one
SMILESO=C1C=C(c2ccccc2)SC2(O1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H20O2S/c20-18-11-17(14-4-2-1-3-5-14)22-19(21-18)15-7-12-6-13(9-15)10-16(19)8-12/h1-5,11-13,15-16H,6-10H2
InChIKeyCZTPFDZFVVNLJZ-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.47
Rot. Bonds1

About 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one

4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one (PubChem CID 10881522) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one.

Molecular Properties

Compound Name4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one
PubChem CID10881522
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one
SMILESO=C1C=C(c2ccccc2)SC2(O1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H20O2S/c20-18-11-17(14-4-2-1-3-5-14)22-19(21-18)15-7-12-6-13(9-15)10-16(19)8-12/h1-5,11-13,15-16H,6-10H2
InChIKeyCZTPFDZFVVNLJZ-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one?
The IUPAC name of 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one (CID 10881522) is 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one.
What is the SMILES notation for 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one?
The canonical SMILES for 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one is O=C1C=C(c2ccccc2)SC2(O1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one?
The InChIKey is CZTPFDZFVVNLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c20-18-11-17(14-4-2-1-3-5-14)22-19(21-18)15-7-12-6-13(9-15)10-16(19)8-12/h1-5,11-13,15-16H,6-10H2.
What are the key properties of 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one?
4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one has a molecular weight of 312.43 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one is sourced from PubChem (CID 10881522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).