9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one

C23H18O4S2 — CID 46232616

IUPAC9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one
SMILESO=c1c2c(OCC3CS3)cc(OCC3CS3)cc2oc2ccc3ccccc3c12
InChIInChI=1S/C23H18O4S2/c24-23-21-17-4-2-1-3-13(17)5-6-18(21)27-20-8-14(25-9-15-11-28-15)7-19(22(20)23)26-10-16-12-29-16/h1-8,15-16H,9-12H2
InChIKeyDUXFZXRFGYRKQM-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.09
Rot. Bonds6

About 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one

9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one (PubChem CID 46232616) has the molecular formula C23H18O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one.

Molecular Properties

Compound Name9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one
PubChem CID46232616
Molecular FormulaC23H18O4S2
Molecular Weight422.53 g/mol
Exact Mass422.06
IUPAC Name9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one
SMILESO=c1c2c(OCC3CS3)cc(OCC3CS3)cc2oc2ccc3ccccc3c12
InChIInChI=1S/C23H18O4S2/c24-23-21-17-4-2-1-3-13(17)5-6-18(21)27-20-8-14(25-9-15-11-28-15)7-19(22(20)23)26-10-16-12-29-16/h1-8,15-16H,9-12H2
InChIKeyDUXFZXRFGYRKQM-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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Related Compounds

11-hydroxy-9-(oxiran-2-ylmethoxy)-12H-benzo[a]xanthen-12-one
CID 46232584
1,3-bis(oxiran-2-ylmethoxy)-12H-benzo[b]xanthen-12-one
CID 46232648
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-naphthalen-2-ylprop-2-en-1-one
CID 66573540
5,6,8-Trimethoxy-2-propylbenzo[g]chromen-4-one
CID 44445792
Communin B
CID 44233685
Communin A
CID 44233686
7-(benzyloxy)-2-(benzylsulfanyl)-3-(4-methoxyphenyl)-4H-chromen-4-one
CID 11213800
(2-Ethoxy-6-methoxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 25180703
8-Hydroxy-10-(oxiran-2-ylmethoxy)benzo[c]xanthen-7-one
CID 46232585
(E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 50942024
1,3-dihydroxy-12H-benzo(b)xanthen-12-one
CID 10707705
8,10-Bis(thiiran-2-ylmethoxy)benzo[c]xanthen-7-one
CID 46232582

Frequently Asked Questions

What is the IUPAC name of 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one?
The IUPAC name of 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one (CID 46232616) is 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one.
What is the SMILES notation for 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one?
The canonical SMILES for 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one is O=c1c2c(OCC3CS3)cc(OCC3CS3)cc2oc2ccc3ccccc3c12.
What is the InChIKey of 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one?
The InChIKey is DUXFZXRFGYRKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S2/c24-23-21-17-4-2-1-3-13(17)5-6-18(21)27-20-8-14(25-9-15-11-28-15)7-19(22(20)23)26-10-16-12-29-16/h1-8,15-16H,9-12H2.
What are the key properties of 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one?
9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-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 9,11-bis(thiiran-2-ylmethoxy)benzo[a]xanthen-12-one is sourced from PubChem (CID 46232616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).