1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene

C12H11BrS — CID 10967478

IUPAC1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene
SMILESC#CCSc1ccccc1/C=C/CBr
InChIInChI=1S/C12H11BrS/c1-2-10-14-12-8-4-3-6-11(12)7-5-9-13/h1,3-8H,9-10H2/b7-5+
InChIKeyUOSRGCKSIFOKSG-FNORWQNLSA-N
MW267.19 g/mol
LogP3.82
Rot. Bonds4

About 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene

1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene (PubChem CID 10967478) has the molecular formula C12H11BrS and a molecular weight of 267.19 g/mol. Its IUPAC name is 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene.

Molecular Properties

Compound Name1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene
PubChem CID10967478
Molecular FormulaC12H11BrS
Molecular Weight267.19 g/mol
Exact Mass265.98
IUPAC Name1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene
SMILESC#CCSc1ccccc1/C=C/CBr
InChIInChI=1S/C12H11BrS/c1-2-10-14-12-8-4-3-6-11(12)7-5-9-13/h1,3-8H,9-10H2/b7-5+
InChIKeyUOSRGCKSIFOKSG-FNORWQNLSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene?
The IUPAC name of 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene (CID 10967478) is 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene.
What is the SMILES notation for 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene?
The canonical SMILES for 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene is C#CCSc1ccccc1/C=C/CBr.
What is the InChIKey of 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene?
The InChIKey is UOSRGCKSIFOKSG-FNORWQNLSA-N. The full InChI is InChI=1S/C12H11BrS/c1-2-10-14-12-8-4-3-6-11(12)7-5-9-13/h1,3-8H,9-10H2/b7-5+.
What are the key properties of 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene?
1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene has a molecular weight of 267.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-bromoprop-1-enyl]-2-prop-2-ynylsulfanylbenzene is sourced from PubChem (CID 10967478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).