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

C11H14O3S — CID 117325661

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol
SMILESCC(CO)c1cccc2c1CCS2(=O)=O
InChIInChI=1S/C11H14O3S/c1-8(7-12)9-3-2-4-11-10(9)5-6-15(11,13)14/h2-4,8,12H,5-7H2,1H3
InChIKeyAWKUJWWWTKBIPP-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.11
Rot. Bonds2

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

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol (PubChem CID 117325661) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol
PubChem CID117325661
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol
SMILESCC(CO)c1cccc2c1CCS2(=O)=O
InChIInChI=1S/C11H14O3S/c1-8(7-12)9-3-2-4-11-10(9)5-6-15(11,13)14/h2-4,8,12H,5-7H2,1H3
InChIKeyAWKUJWWWTKBIPP-UHFFFAOYSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol (CID 117325661) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol is CC(CO)c1cccc2c1CCS2(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol?
The InChIKey is AWKUJWWWTKBIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(7-12)9-3-2-4-11-10(9)5-6-15(11,13)14/h2-4,8,12H,5-7H2,1H3.
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol has a molecular weight of 226.30 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol is sourced from PubChem (CID 117325661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).