1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol

C10H11BrOS — CID 115799398

IUPAC1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol
SMILESC#CCCC(O)c1cc(C)c(Br)s1
InChIInChI=1S/C10H11BrOS/c1-3-4-5-8(12)9-6-7(2)10(11)13-9/h1,6,8,12H,4-5H2,2H3
InChIKeyFPLIJUFUCBKEAN-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.27
Rot. Bonds3

About 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol

1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol (PubChem CID 115799398) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol
PubChem CID115799398
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol
SMILESC#CCCC(O)c1cc(C)c(Br)s1
InChIInChI=1S/C10H11BrOS/c1-3-4-5-8(12)9-6-7(2)10(11)13-9/h1,6,8,12H,4-5H2,2H3
InChIKeyFPLIJUFUCBKEAN-UHFFFAOYSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)-4-methoxybutan-1-ol
CID 115839544
1-(5-bromo-4-methylthiophen-2-yl)-3-thiophen-3-ylpropan-1-ol
CID 115798352
1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799337
1-(4-bromo-5-chlorothiophen-2-yl)hex-5-yn-1-ol
CID 102830296
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-methylphenyl)ethanol
CID 79996774
1-(5-bromo-4-methylthiophen-2-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 115822500
1-(5-chlorothiophen-2-yl)pent-4-yn-1-ol
CID 63895314
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-fluorophenyl)ethanol
CID 79996332
1-(5-bromo-4-methylthiophen-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 115824159
1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-ol
CID 115814756
2-(4-bromo-2-fluorophenyl)-1-(5-bromo-4-methylthiophen-2-yl)ethanol
CID 115788463
1-(5-bromo-4-methylthiophen-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 115828712

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol (CID 115799398) is 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol is C#CCCC(O)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol?
The InChIKey is FPLIJUFUCBKEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-3-4-5-8(12)9-6-7(2)10(11)13-9/h1,6,8,12H,4-5H2,2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol?
1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol has a molecular weight of 259.17 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol is sourced from PubChem (CID 115799398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).