1-bromo-2-prop-2-enylsulfanylbenzene

C9H9BrS — CID 10955337

IUPAC1-bromo-2-prop-2-enylsulfanylbenzene
SMILESC=CCSc1ccccc1Br
InChIInChI=1S/C9H9BrS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2
InChIKeyDSCVOFVZYMPYPA-UHFFFAOYSA-N
MW229.14 g/mol
LogP3.73
Rot. Bonds3

About 1-bromo-2-prop-2-enylsulfanylbenzene

1-bromo-2-prop-2-enylsulfanylbenzene (PubChem CID 10955337) has the molecular formula C9H9BrS and a molecular weight of 229.14 g/mol. Its IUPAC name is 1-bromo-2-prop-2-enylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-prop-2-enylsulfanylbenzene
PubChem CID10955337
Molecular FormulaC9H9BrS
Molecular Weight229.14 g/mol
Exact Mass227.96
IUPAC Name1-bromo-2-prop-2-enylsulfanylbenzene
SMILESC=CCSc1ccccc1Br
InChIInChI=1S/C9H9BrS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2
InChIKeyDSCVOFVZYMPYPA-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-prop-2-enylsulfanylbenzene?
The IUPAC name of 1-bromo-2-prop-2-enylsulfanylbenzene (CID 10955337) is 1-bromo-2-prop-2-enylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2-prop-2-enylsulfanylbenzene?
The canonical SMILES for 1-bromo-2-prop-2-enylsulfanylbenzene is C=CCSc1ccccc1Br.
What is the InChIKey of 1-bromo-2-prop-2-enylsulfanylbenzene?
The InChIKey is DSCVOFVZYMPYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2.
What are the key properties of 1-bromo-2-prop-2-enylsulfanylbenzene?
1-bromo-2-prop-2-enylsulfanylbenzene has a molecular weight of 229.14 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-prop-2-enylsulfanylbenzene is sourced from PubChem (CID 10955337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).