butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite

C14H18O6S2 — CID 20695898

IUPACbutyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite
SMILESCCCCOS(=O)OC1(C)CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C14H18O6S2/c1-3-4-9-19-21(16)20-14(2)10-22(17,18)12-8-6-5-7-11(12)13(14)15/h5-8H,3-4,9-10H2,1-2H3
InChIKeySTUJOYMPQVXNEU-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.83
Rot. Bonds6

About butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite

butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite (PubChem CID 20695898) has the molecular formula C14H18O6S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite.

Molecular Properties

Compound Namebutyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite
PubChem CID20695898
Molecular FormulaC14H18O6S2
Molecular Weight346.43 g/mol
Exact Mass346.05
IUPAC Namebutyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite
SMILESCCCCOS(=O)OC1(C)CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C14H18O6S2/c1-3-4-9-19-21(16)20-14(2)10-22(17,18)12-8-6-5-7-11(12)13(14)15/h5-8H,3-4,9-10H2,1-2H3
InChIKeySTUJOYMPQVXNEU-UHFFFAOYSA-N
XLogP1.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite?
The IUPAC name of butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite (CID 20695898) is butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite.
What is the SMILES notation for butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite?
The canonical SMILES for butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite is CCCCOS(=O)OC1(C)CS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite?
The InChIKey is STUJOYMPQVXNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S2/c1-3-4-9-19-21(16)20-14(2)10-22(17,18)12-8-6-5-7-11(12)13(14)15/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite?
butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite has a molecular weight of 346.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3-methyl-1,1,4-trioxo-2H-thiochromen-3-yl) sulfite is sourced from PubChem (CID 20695898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).