bromobenzene;1-bromo-3-butylsulfanylbenzene

C16H18Br2S — CID 158800951

IUPACbromobenzene;1-bromo-3-butylsulfanylbenzene
SMILESBrc1ccccc1.CCCCSc1cccc(Br)c1
InChIInChI=1S/C10H13BrS.C6H5Br/c1-2-3-7-12-10-6-4-5-9(11)8-10;7-6-4-2-1-3-5-6/h4-6,8H,2-3,7H2,1H3;1-5H
InChIKeyITMAXKLWSDECBZ-UHFFFAOYSA-N
MW402.20 g/mol
LogP6.79
Rot. Bonds4

About bromobenzene;1-bromo-3-butylsulfanylbenzene

bromobenzene;1-bromo-3-butylsulfanylbenzene (PubChem CID 158800951) has the molecular formula C16H18Br2S and a molecular weight of 402.20 g/mol. Its IUPAC name is bromobenzene;1-bromo-3-butylsulfanylbenzene.

Molecular Properties

Compound Namebromobenzene;1-bromo-3-butylsulfanylbenzene
PubChem CID158800951
Molecular FormulaC16H18Br2S
Molecular Weight402.20 g/mol
Exact Mass399.95
IUPAC Namebromobenzene;1-bromo-3-butylsulfanylbenzene
SMILESBrc1ccccc1.CCCCSc1cccc(Br)c1
InChIInChI=1S/C10H13BrS.C6H5Br/c1-2-3-7-12-10-6-4-5-9(11)8-10;7-6-4-2-1-3-5-6/h4-6,8H,2-3,7H2,1H3;1-5H
InChIKeyITMAXKLWSDECBZ-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;1-bromo-3-butylsulfanylbenzene?
The IUPAC name of bromobenzene;1-bromo-3-butylsulfanylbenzene (CID 158800951) is bromobenzene;1-bromo-3-butylsulfanylbenzene.
What is the SMILES notation for bromobenzene;1-bromo-3-butylsulfanylbenzene?
The canonical SMILES for bromobenzene;1-bromo-3-butylsulfanylbenzene is Brc1ccccc1.CCCCSc1cccc(Br)c1.
What is the InChIKey of bromobenzene;1-bromo-3-butylsulfanylbenzene?
The InChIKey is ITMAXKLWSDECBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS.C6H5Br/c1-2-3-7-12-10-6-4-5-9(11)8-10;7-6-4-2-1-3-5-6/h4-6,8H,2-3,7H2,1H3;1-5H.
What are the key properties of bromobenzene;1-bromo-3-butylsulfanylbenzene?
bromobenzene;1-bromo-3-butylsulfanylbenzene has a molecular weight of 402.20 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;1-bromo-3-butylsulfanylbenzene is sourced from PubChem (CID 158800951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).