6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one

C11H12O4S2 — CID 57234506

IUPAC6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one
SMILESCOSc1cc2c(cc1SOC)C(=O)CCO2
InChIInChI=1S/C11H12O4S2/c1-13-16-10-5-7-8(12)3-4-15-9(7)6-11(10)17-14-2/h5-6H,3-4H2,1-2H3
InChIKeyHEINTYQKMRMAHC-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.96
Rot. Bonds4

About 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one

6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one (PubChem CID 57234506) has the molecular formula C11H12O4S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one
PubChem CID57234506
Molecular FormulaC11H12O4S2
Molecular Weight272.35 g/mol
Exact Mass272.02
IUPAC Name6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one
SMILESCOSc1cc2c(cc1SOC)C(=O)CCO2
InChIInChI=1S/C11H12O4S2/c1-13-16-10-5-7-8(12)3-4-15-9(7)6-11(10)17-14-2/h5-6H,3-4H2,1-2H3
InChIKeyHEINTYQKMRMAHC-UHFFFAOYSA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one (CID 57234506) is 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one is COSc1cc2c(cc1SOC)C(=O)CCO2.
What is the InChIKey of 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one?
The InChIKey is HEINTYQKMRMAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S2/c1-13-16-10-5-7-8(12)3-4-15-9(7)6-11(10)17-14-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one?
6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one has a molecular weight of 272.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 57234506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).