3-bromobutylsulfanylbenzene

C10H13BrS — CID 73357669

IUPAC3-bromobutylsulfanylbenzene
SMILESCC(Br)CCSc1ccccc1
InChIInChI=1S/C10H13BrS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyOSLOPHWGPPAUMM-UHFFFAOYSA-N
MW245.19 g/mol
LogP3.95
Rot. Bonds4

About 3-bromobutylsulfanylbenzene

3-bromobutylsulfanylbenzene (PubChem CID 73357669) has the molecular formula C10H13BrS and a molecular weight of 245.19 g/mol. Its IUPAC name is 3-bromobutylsulfanylbenzene.

Molecular Properties

Compound Name3-bromobutylsulfanylbenzene
PubChem CID73357669
Molecular FormulaC10H13BrS
Molecular Weight245.19 g/mol
Exact Mass243.99
IUPAC Name3-bromobutylsulfanylbenzene
SMILESCC(Br)CCSc1ccccc1
InChIInChI=1S/C10H13BrS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyOSLOPHWGPPAUMM-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromobutylsulfanylbenzene?
The IUPAC name of 3-bromobutylsulfanylbenzene (CID 73357669) is 3-bromobutylsulfanylbenzene.
What is the SMILES notation for 3-bromobutylsulfanylbenzene?
The canonical SMILES for 3-bromobutylsulfanylbenzene is CC(Br)CCSc1ccccc1.
What is the InChIKey of 3-bromobutylsulfanylbenzene?
The InChIKey is OSLOPHWGPPAUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-bromobutylsulfanylbenzene?
3-bromobutylsulfanylbenzene has a molecular weight of 245.19 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobutylsulfanylbenzene is sourced from PubChem (CID 73357669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).