5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine

C10H9BrS2 — CID 11414632

IUPAC5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine
SMILESBrC1=C(c2ccccc2)SCCS1
InChIInChI=1S/C10H9BrS2/c11-10-9(12-6-7-13-10)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyNUCUEGQEJGMJGJ-UHFFFAOYSA-N
MW273.22 g/mol
LogP4.19
Rot. Bonds1

About 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine

5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine (PubChem CID 11414632) has the molecular formula C10H9BrS2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine
PubChem CID11414632
Molecular FormulaC10H9BrS2
Molecular Weight273.22 g/mol
Exact Mass271.93
IUPAC Name5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine
SMILESBrC1=C(c2ccccc2)SCCS1
InChIInChI=1S/C10H9BrS2/c11-10-9(12-6-7-13-10)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyNUCUEGQEJGMJGJ-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 15320202
6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile
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2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine
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N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
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2-N,3-N-bis(2-phenylphenyl)-1,4-dithiane-2,3-diimine
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1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one
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[2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol
CID 102388318

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine (CID 11414632) is 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine is BrC1=C(c2ccccc2)SCCS1.
What is the InChIKey of 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine?
The InChIKey is NUCUEGQEJGMJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS2/c11-10-9(12-6-7-13-10)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine?
5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine has a molecular weight of 273.22 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 11414632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).