1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol

C19H30OS — CID 105089949

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol
SMILESCCCCCCCCCCC(O)C1Cc2ccccc2S1
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-17(20)19-15-16-12-10-11-14-18(16)21-19/h10-12,14,17,19-20H,2-9,13,15H2,1H3
InChIKeyMGLGQNMTXRUJOD-UHFFFAOYSA-N
MW306.51 g/mol
LogP5.60
Rot. Bonds10

About 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol

1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol (PubChem CID 105089949) has the molecular formula C19H30OS and a molecular weight of 306.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol
PubChem CID105089949
Molecular FormulaC19H30OS
Molecular Weight306.51 g/mol
Exact Mass306.20
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol
SMILESCCCCCCCCCCC(O)C1Cc2ccccc2S1
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-17(20)19-15-16-12-10-11-14-18(16)21-19/h10-12,14,17,19-20H,2-9,13,15H2,1H3
InChIKeyMGLGQNMTXRUJOD-UHFFFAOYSA-N
XLogP5.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylhexan-1-amine
CID 105130052
1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol
CID 105098639
1-(2,3-dihydro-1H-inden-2-yl)hexan-1-ol
CID 65411363
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-(2,4,6-trimethylphenyl)ethanol
CID 105084269
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)undecan-1-ol
CID 64986848
1-(1,2,3,4-tetrahydronaphthalen-2-yl)nonan-1-ol
CID 65410598
2-cyclobutyl-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105100901
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-pyridin-2-ylethanol
CID 105106044
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 105079050
2,3-dihydro-1-benzothiophen-2-yl-(4-propoxyphenyl)methanol
CID 105095159

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol (CID 105089949) is 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol is CCCCCCCCCCC(O)C1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol?
The InChIKey is MGLGQNMTXRUJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-17(20)19-15-16-12-10-11-14-18(16)21-19/h10-12,14,17,19-20H,2-9,13,15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol?
1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol has a molecular weight of 306.51 g/mol, XLogP of 5.60, 10 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)undecan-1-ol is sourced from PubChem (CID 105089949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).