[(3S)-3-bromobut-1-ynyl]benzene

C10H9Br — CID 99864815

IUPAC[(3S)-3-bromobut-1-ynyl]benzene
SMILESC[C@H](Br)C#Cc1ccccc1
InChIInChI=1S/C10H9Br/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,1H3/t9-/m0/s1
InChIKeyPJKBUAHLJRBXIQ-VIFPVBQESA-N
MW209.09 g/mol
LogP2.82
Rot. Bonds

About [(3S)-3-bromobut-1-ynyl]benzene

[(3S)-3-bromobut-1-ynyl]benzene (PubChem CID 99864815) has the molecular formula C10H9Br and a molecular weight of 209.09 g/mol. Its IUPAC name is [(3S)-3-bromobut-1-ynyl]benzene.

Molecular Properties

Compound Name[(3S)-3-bromobut-1-ynyl]benzene
PubChem CID99864815
Molecular FormulaC10H9Br
Molecular Weight209.09 g/mol
Exact Mass207.99
IUPAC Name[(3S)-3-bromobut-1-ynyl]benzene
SMILESC[C@H](Br)C#Cc1ccccc1
InChIInChI=1S/C10H9Br/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,1H3/t9-/m0/s1
InChIKeyPJKBUAHLJRBXIQ-VIFPVBQESA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.09
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
(2S,3R)-5-phenylpent-4-yne-2,3-diol
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1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
N-(4-phenylbut-3-yn-2-yl)formamide
CID 15188374
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1,3-diphenyl-N,N-di(propan-2-yl)prop-2-yn-1-amine
CID 101346242
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-bromobut-1-ynyl]benzene?
The IUPAC name of [(3S)-3-bromobut-1-ynyl]benzene (CID 99864815) is [(3S)-3-bromobut-1-ynyl]benzene.
What is the SMILES notation for [(3S)-3-bromobut-1-ynyl]benzene?
The canonical SMILES for [(3S)-3-bromobut-1-ynyl]benzene is C[C@H](Br)C#Cc1ccccc1.
What is the InChIKey of [(3S)-3-bromobut-1-ynyl]benzene?
The InChIKey is PJKBUAHLJRBXIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9Br/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,1H3/t9-/m0/s1.
What are the key properties of [(3S)-3-bromobut-1-ynyl]benzene?
[(3S)-3-bromobut-1-ynyl]benzene has a molecular weight of 209.09 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-bromobut-1-ynyl]benzene is sourced from PubChem (CID 99864815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).