4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol

C12H16O3S — CID 57254586

IUPAC4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol
SMILESO=S1(=O)CC(CCCCO)c2ccccc21
InChIInChI=1S/C12H16O3S/c13-8-4-3-5-10-9-16(14,15)12-7-2-1-6-11(10)12/h1-2,6-7,10,13H,3-5,8-9H2
InChIKeyJQQKMRADQQVQJN-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.72
Rot. Bonds4

About 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol

4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol (PubChem CID 57254586) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol.

Molecular Properties

Compound Name4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol
PubChem CID57254586
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol
SMILESO=S1(=O)CC(CCCCO)c2ccccc21
InChIInChI=1S/C12H16O3S/c13-8-4-3-5-10-9-16(14,15)12-7-2-1-6-11(10)12/h1-2,6-7,10,13H,3-5,8-9H2
InChIKeyJQQKMRADQQVQJN-UHFFFAOYSA-N
XLogP1.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol?
The IUPAC name of 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol (CID 57254586) is 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol.
What is the SMILES notation for 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol?
The canonical SMILES for 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol is O=S1(=O)CC(CCCCO)c2ccccc21.
What is the InChIKey of 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol?
The InChIKey is JQQKMRADQQVQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c13-8-4-3-5-10-9-16(14,15)12-7-2-1-6-11(10)12/h1-2,6-7,10,13H,3-5,8-9H2.
What are the key properties of 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol?
4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol has a molecular weight of 240.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol is sourced from PubChem (CID 57254586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).