(Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol

C12H11BrO — CID 129385185

IUPAC(Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol
SMILESC#CC[C@H](O)/C(Br)=C/c1ccccc1
InChIInChI=1S/C12H11BrO/c1-2-6-12(14)11(13)9-10-7-4-3-5-8-10/h1,3-5,7-9,12,14H,6H2/b11-9-/t12-/m0/s1
InChIKeyQYLMGNKXBSZXPK-MMRAYRKESA-N
MW251.12 g/mol
LogP2.81
Rot. Bonds3

About (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol

(Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol (PubChem CID 129385185) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol.

Molecular Properties

Compound Name(Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol
PubChem CID129385185
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name(Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol
SMILESC#CC[C@H](O)/C(Br)=C/c1ccccc1
InChIInChI=1S/C12H11BrO/c1-2-6-12(14)11(13)9-10-7-4-3-5-8-10/h1,3-5,7-9,12,14H,6H2/b11-9-/t12-/m0/s1
InChIKeyQYLMGNKXBSZXPK-MMRAYRKESA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,3R)-1-phenylhex-1-en-5-yn-3-ol
CID 11041183
4-benzylidenehepta-1,6-diyn-3-ol
CID 130127791
2,2-dibromo(113C)ethenylbenzene
CID 131856077
(Z)-4-phenylbut-3-ene-1,2,3-triol
CID 5463840
[(E)-2-bromobut-1-enyl]benzene
CID 15418577
1-phenylpent-1-en-4-yn-3-ol
CID 570771
(3E)-3-benzylidenepentan-2-ol
CID 135080947
(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
CID 68940500
(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol
CID 135041087
[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate
CID 10993786
5-phenylhept-1-yn-4-ol
CID 115840091
2-phenylpent-4-ynal
CID 14713497

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol?
The IUPAC name of (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol (CID 129385185) is (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol.
What is the SMILES notation for (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol?
The canonical SMILES for (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol is C#CC[C@H](O)/C(Br)=C/c1ccccc1.
What is the InChIKey of (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol?
The InChIKey is QYLMGNKXBSZXPK-MMRAYRKESA-N. The full InChI is InChI=1S/C12H11BrO/c1-2-6-12(14)11(13)9-10-7-4-3-5-8-10/h1,3-5,7-9,12,14H,6H2/b11-9-/t12-/m0/s1.
What are the key properties of (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol?
(Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol has a molecular weight of 251.12 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol is sourced from PubChem (CID 129385185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).