8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one

C23H18O4S2 — CID 46232582

IUPAC8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one
SMILESO=c1c2ccc3ccccc3c2oc2cc(OCC3CS3)cc(OCC3CS3)c12
InChIInChI=1S/C23H18O4S2/c24-22-18-6-5-13-3-1-2-4-17(13)23(18)27-20-8-14(25-9-15-11-28-15)7-19(21(20)22)26-10-16-12-29-16/h1-8,15-16H,9-12H2
InChIKeyPATZGIQBOIKCNK-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.09
Rot. Bonds6

About 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one

8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one (PubChem CID 46232582) has the molecular formula C23H18O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one.

Molecular Properties

Compound Name8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one
PubChem CID46232582
Molecular FormulaC23H18O4S2
Molecular Weight422.53 g/mol
Exact Mass422.06
IUPAC Name8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one
SMILESO=c1c2ccc3ccccc3c2oc2cc(OCC3CS3)cc(OCC3CS3)c12
InChIInChI=1S/C23H18O4S2/c24-22-18-6-5-13-3-1-2-4-17(13)23(18)27-20-8-14(25-9-15-11-28-15)7-19(21(20)22)26-10-16-12-29-16/h1-8,15-16H,9-12H2
InChIKeyPATZGIQBOIKCNK-UHFFFAOYSA-N
XLogP5.09
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one?
The IUPAC name of 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one (CID 46232582) is 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one.
What is the SMILES notation for 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one?
The canonical SMILES for 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one is O=c1c2ccc3ccccc3c2oc2cc(OCC3CS3)cc(OCC3CS3)c12.
What is the InChIKey of 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one?
The InChIKey is PATZGIQBOIKCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S2/c24-22-18-6-5-13-3-1-2-4-17(13)23(18)27-20-8-14(25-9-15-11-28-15)7-19(21(20)22)26-10-16-12-29-16/h1-8,15-16H,9-12H2.
What are the key properties of 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one?
8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one has a molecular weight of 422.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one is sourced from PubChem (CID 46232582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).