1-(1-benzothiophen-5-yl)but-3-en-1-ol

C12H12OS — CID 130892568

IUPAC1-(1-benzothiophen-5-yl)but-3-en-1-ol
SMILESC=CCC(O)c1ccc2sccc2c1
InChIInChI=1S/C12H12OS/c1-2-3-11(13)9-4-5-12-10(8-9)6-7-14-12/h2,4-8,11,13H,1,3H2
InChIKeyXNJHERPACZENEC-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.51
Rot. Bonds3

About 1-(1-benzothiophen-5-yl)but-3-en-1-ol

1-(1-benzothiophen-5-yl)but-3-en-1-ol (PubChem CID 130892568) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)but-3-en-1-ol
PubChem CID130892568
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name1-(1-benzothiophen-5-yl)but-3-en-1-ol
SMILESC=CCC(O)c1ccc2sccc2c1
InChIInChI=1S/C12H12OS/c1-2-3-11(13)9-4-5-12-10(8-9)6-7-14-12/h2,4-8,11,13H,1,3H2
InChIKeyXNJHERPACZENEC-UHFFFAOYSA-N
XLogP3.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-thieno[3,2-b]pyridin-6-ylbut-3-en-1-ol
CID 81144232
1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820018
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306
1-(4-chloro-3-methylphenyl)but-3-en-1-ol
CID 2757692
2-(1-benzothiophen-5-yl)-2-bromoacetaldehyde
CID 87677672
4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one
CID 123400170
(1R)-1-(1-benzothiophen-5-yl)ethanamine
CID 131094683
(1R)-1-(1-benzothiophen-5-yl)propan-1-amine
CID 130635680
(1R)-1-(3-fluoro-4-methylphenyl)but-3-en-1-ol
CID 26595281
(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
1-(2,3-dihydro-1-benzofuran-5-yl)but-3-en-1-ol
CID 79734096
(1S)-1-(3-methylphenyl)but-3-en-1-ol
CID 15936639

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)but-3-en-1-ol?
The IUPAC name of 1-(1-benzothiophen-5-yl)but-3-en-1-ol (CID 130892568) is 1-(1-benzothiophen-5-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)but-3-en-1-ol?
The canonical SMILES for 1-(1-benzothiophen-5-yl)but-3-en-1-ol is C=CCC(O)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)but-3-en-1-ol?
The InChIKey is XNJHERPACZENEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-2-3-11(13)9-4-5-12-10(8-9)6-7-14-12/h2,4-8,11,13H,1,3H2.
What are the key properties of 1-(1-benzothiophen-5-yl)but-3-en-1-ol?
1-(1-benzothiophen-5-yl)but-3-en-1-ol has a molecular weight of 204.29 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)but-3-en-1-ol is sourced from PubChem (CID 130892568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).