2,3-dibromopropylsulfanylbenzene

C9H10Br2S — CID 102184540

IUPAC2,3-dibromopropylsulfanylbenzene
SMILESBrCC(Br)CSc1ccccc1
InChIInChI=1S/C9H10Br2S/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyDBOXGLHXIUDPKG-UHFFFAOYSA-N
MW310.05 g/mol
LogP3.94
Rot. Bonds4

About 2,3-dibromopropylsulfanylbenzene

2,3-dibromopropylsulfanylbenzene (PubChem CID 102184540) has the molecular formula C9H10Br2S and a molecular weight of 310.05 g/mol. Its IUPAC name is 2,3-dibromopropylsulfanylbenzene.

Molecular Properties

Compound Name2,3-dibromopropylsulfanylbenzene
PubChem CID102184540
Molecular FormulaC9H10Br2S
Molecular Weight310.05 g/mol
Exact Mass307.89
IUPAC Name2,3-dibromopropylsulfanylbenzene
SMILESBrCC(Br)CSc1ccccc1
InChIInChI=1S/C9H10Br2S/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyDBOXGLHXIUDPKG-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-phenylsulfanylbutan-2-amine
CID 24973194
4-bromohexylsulfanylbenzene
CID 79228576
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831
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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromopropylsulfanylbenzene?
The IUPAC name of 2,3-dibromopropylsulfanylbenzene (CID 102184540) is 2,3-dibromopropylsulfanylbenzene.
What is the SMILES notation for 2,3-dibromopropylsulfanylbenzene?
The canonical SMILES for 2,3-dibromopropylsulfanylbenzene is BrCC(Br)CSc1ccccc1.
What is the InChIKey of 2,3-dibromopropylsulfanylbenzene?
The InChIKey is DBOXGLHXIUDPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2S/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 2,3-dibromopropylsulfanylbenzene?
2,3-dibromopropylsulfanylbenzene has a molecular weight of 310.05 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromopropylsulfanylbenzene is sourced from PubChem (CID 102184540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).