1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol

C13H14OS — CID 105098639

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol
SMILESC#CCCC(O)C1Cc2ccccc2S1
InChIInChI=1S/C13H14OS/c1-2-3-7-11(14)13-9-10-6-4-5-8-12(10)15-13/h1,4-6,8,11,13-14H,3,7,9H2
InChIKeyXVKZXMOXDGHNMI-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.48
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol

1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol (PubChem CID 105098639) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol
PubChem CID105098639
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol
SMILESC#CCCC(O)C1Cc2ccccc2S1
InChIInChI=1S/C13H14OS/c1-2-3-7-11(14)13-9-10-6-4-5-8-12(10)15-13/h1,4-6,8,11,13-14H,3,7,9H2
InChIKeyXVKZXMOXDGHNMI-UHFFFAOYSA-N
XLogP2.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.48
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-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine
CID 105179456
1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol
CID 105089949
2-cyclobutyl-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105100901
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-pyridin-4-ylethanol
CID 105108065
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-(oxolan-2-yl)butan-1-ol
CID 105104857
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-pyridin-2-ylethanol
CID 105106044
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)ethanol
CID 105089082
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2,4,6-trimethylphenyl)ethanol
CID 105084269
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105089674
1-(2,3-dihydro-1H-inden-1-yl)pent-4-yn-1-ol
CID 65409805
2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105086657
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105115717

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol (CID 105098639) is 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol is C#CCCC(O)C1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol?
The InChIKey is XVKZXMOXDGHNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-2-3-7-11(14)13-9-10-6-4-5-8-12(10)15-13/h1,4-6,8,11,13-14H,3,7,9H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol?
1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol has a molecular weight of 218.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol is sourced from PubChem (CID 105098639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).