2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one

C16H16O4S2 — CID 135385376

IUPAC2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one
SMILESCc1cc(=O)c2c(OCC3CS3)cc(OCC3CS3)cc2o1
InChIInChI=1S/C16H16O4S2/c1-9-2-13(17)16-14(19-6-12-8-22-12)3-10(4-15(16)20-9)18-5-11-7-21-11/h2-4,11-12H,5-8H2,1H3
InChIKeyOEHKTQASPGFXQK-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.09
Rot. Bonds6

About 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one

2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one (PubChem CID 135385376) has the molecular formula C16H16O4S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one.

Molecular Properties

Compound Name2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one
PubChem CID135385376
Molecular FormulaC16H16O4S2
Molecular Weight336.43 g/mol
Exact Mass336.05
IUPAC Name2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one
SMILESCc1cc(=O)c2c(OCC3CS3)cc(OCC3CS3)cc2o1
InChIInChI=1S/C16H16O4S2/c1-9-2-13(17)16-14(19-6-12-8-22-12)3-10(4-15(16)20-9)18-5-11-7-21-11/h2-4,11-12H,5-8H2,1H3
InChIKeyOEHKTQASPGFXQK-UHFFFAOYSA-N
XLogP3.09
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one?
The IUPAC name of 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one (CID 135385376) is 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one.
What is the SMILES notation for 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one?
The canonical SMILES for 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one is Cc1cc(=O)c2c(OCC3CS3)cc(OCC3CS3)cc2o1.
What is the InChIKey of 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one?
The InChIKey is OEHKTQASPGFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S2/c1-9-2-13(17)16-14(19-6-12-8-22-12)3-10(4-15(16)20-9)18-5-11-7-21-11/h2-4,11-12H,5-8H2,1H3.
What are the key properties of 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one?
2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one has a molecular weight of 336.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,7-bis(thiiran-2-ylmethoxy)chromen-4-one is sourced from PubChem (CID 135385376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).