spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]

C28H24OS — CID 168834616

IUPACspiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]
SMILESc1ccc2c(c1)Oc1ccc3c(c1S2)C1(c2ccccc2-3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H24OS/c1-2-6-22-20(5-1)21-9-10-24-27(30-25-8-4-3-7-23(25)29-24)26(21)28(22)18-12-16-11-17(14-18)15-19(28)13-16/h1-10,16-19H,11-15H2
InChIKeyQDWUCPPAFFYSEU-UHFFFAOYSA-N
MW408.57 g/mol
LogP7.67
Rot. Bonds

About spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]

spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine] (PubChem CID 168834616) has the molecular formula C28H24OS and a molecular weight of 408.57 g/mol. Its IUPAC name is spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine].

Molecular Properties

Compound Namespiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]
PubChem CID168834616
Molecular FormulaC28H24OS
Molecular Weight408.57 g/mol
Exact Mass408.15
IUPAC Namespiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]
SMILESc1ccc2c(c1)Oc1ccc3c(c1S2)C1(c2ccccc2-3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H24OS/c1-2-6-22-20(5-1)21-9-10-24-27(30-25-8-4-3-7-23(25)29-24)26(21)28(22)18-12-16-11-17(14-18)15-19(28)13-16/h1-10,16-19H,11-15H2
InChIKeyQDWUCPPAFFYSEU-UHFFFAOYSA-N
XLogP7.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]?
The IUPAC name of spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine] (CID 168834616) is spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine].
What is the SMILES notation for spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]?
The canonical SMILES for spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine] is c1ccc2c(c1)Oc1ccc3c(c1S2)C1(c2ccccc2-3)C2CC3CC(C2)CC1C3.
What is the InChIKey of spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]?
The InChIKey is QDWUCPPAFFYSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24OS/c1-2-6-22-20(5-1)21-9-10-24-27(30-25-8-4-3-7-23(25)29-24)26(21)28(22)18-12-16-11-17(14-18)15-19(28)13-16/h1-10,16-19H,11-15H2.
What are the key properties of spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine]?
spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine] has a molecular weight of 408.57 g/mol, XLogP of 7.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[adamantane-2,12'-indeno[2,1-a]phenoxathiine] is sourced from PubChem (CID 168834616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).