7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide

C9H9BrO2S — CID 69444225

IUPAC7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESO=S1(=O)CCCc2ccc(Br)cc21
InChIInChI=1S/C9H9BrO2S/c10-8-4-3-7-2-1-5-13(11,12)9(7)6-8/h3-4,6H,1-2,5H2
InChIKeyDMJMKTQTDONYHP-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.17
Rot. Bonds

About 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide

7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide (PubChem CID 69444225) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide
PubChem CID69444225
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESO=S1(=O)CCCc2ccc(Br)cc21
InChIInChI=1S/C9H9BrO2S/c10-8-4-3-7-2-1-5-13(11,12)9(7)6-8/h3-4,6H,1-2,5H2
InChIKeyDMJMKTQTDONYHP-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The IUPAC name of 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide (CID 69444225) is 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide is O=S1(=O)CCCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The InChIKey is DMJMKTQTDONYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-8-4-3-7-2-1-5-13(11,12)9(7)6-8/h3-4,6H,1-2,5H2.
What are the key properties of 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide?
7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide has a molecular weight of 261.14 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 69444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).