6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene

C15H21BrOS2 — CID 57107782

IUPAC6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene
SMILESCCCSC1(SCCC)CCOc2ccc(Br)cc21
InChIInChI=1S/C15H21BrOS2/c1-3-9-18-15(19-10-4-2)7-8-17-14-6-5-12(16)11-13(14)15/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyXYGWPMLEWLCFLI-UHFFFAOYSA-N
MW361.37 g/mol
LogP5.67
Rot. Bonds6

About 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene

6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene (PubChem CID 57107782) has the molecular formula C15H21BrOS2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene.

Molecular Properties

Compound Name6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene
PubChem CID57107782
Molecular FormulaC15H21BrOS2
Molecular Weight361.37 g/mol
Exact Mass360.02
IUPAC Name6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene
SMILESCCCSC1(SCCC)CCOc2ccc(Br)cc21
InChIInChI=1S/C15H21BrOS2/c1-3-9-18-15(19-10-4-2)7-8-17-14-6-5-12(16)11-13(14)15/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyXYGWPMLEWLCFLI-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.37
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene?
The IUPAC name of 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene (CID 57107782) is 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene.
What is the SMILES notation for 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene?
The canonical SMILES for 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene is CCCSC1(SCCC)CCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene?
The InChIKey is XYGWPMLEWLCFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrOS2/c1-3-9-18-15(19-10-4-2)7-8-17-14-6-5-12(16)11-13(14)15/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene?
6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene has a molecular weight of 361.37 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene is sourced from PubChem (CID 57107782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).