spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]

C28H18OS — CID 12994414

IUPACspiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]
SMILESC1=CC2(Oc3c1ccc1c3-c3ccccc3C1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C28H18OS/c1-2-8-21-19(7-1)17-20-14-13-18-15-16-28(29-27(18)26(20)21)22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)28/h1-16H,17H2
InChIKeySMEKGQXYNIITFC-UHFFFAOYSA-N
MW402.52 g/mol
LogP7.07
Rot. Bonds

About spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]

spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene] (PubChem CID 12994414) has the molecular formula C28H18OS and a molecular weight of 402.52 g/mol. Its IUPAC name is spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene].

Molecular Properties

Compound Namespiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]
PubChem CID12994414
Molecular FormulaC28H18OS
Molecular Weight402.52 g/mol
Exact Mass402.11
IUPAC Namespiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]
SMILESC1=CC2(Oc3c1ccc1c3-c3ccccc3C1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C28H18OS/c1-2-8-21-19(7-1)17-20-14-13-18-15-16-28(29-27(18)26(20)21)22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)28/h1-16H,17H2
InChIKeySMEKGQXYNIITFC-UHFFFAOYSA-N
XLogP7.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]?
The IUPAC name of spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene] (CID 12994414) is spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene].
What is the SMILES notation for spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]?
The canonical SMILES for spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene] is C1=CC2(Oc3c1ccc1c3-c3ccccc3C1)c1ccccc1Sc1ccccc12.
What is the InChIKey of spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]?
The InChIKey is SMEKGQXYNIITFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18OS/c1-2-8-21-19(7-1)17-20-14-13-18-15-16-28(29-27(18)26(20)21)22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)28/h1-16H,17H2.
What are the key properties of spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]?
spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene] has a molecular weight of 402.52 g/mol, XLogP of 7.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene] is sourced from PubChem (CID 12994414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).