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

C12H16O3S — CID 117202831

IUPAC1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol
SMILESCC(O)Cc1cccc2c1CC(C)S2(=O)=O
InChIInChI=1S/C12H16O3S/c1-8(13)6-10-4-3-5-12-11(10)7-9(2)16(12,14)15/h3-5,8-9,13H,6-7H2,1-2H3
InChIKeyRGDWFJRCTMGPAV-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.33
Rot. Bonds2

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

1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol (PubChem CID 117202831) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol
PubChem CID117202831
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol
SMILESCC(O)Cc1cccc2c1CC(C)S2(=O)=O
InChIInChI=1S/C12H16O3S/c1-8(13)6-10-4-3-5-12-11(10)7-9(2)16(12,14)15/h3-5,8-9,13H,6-7H2,1-2H3
InChIKeyRGDWFJRCTMGPAV-UHFFFAOYSA-N
XLogP1.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol?
The IUPAC name of 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol (CID 117202831) is 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol.
What is the SMILES notation for 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol?
The canonical SMILES for 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol is CC(O)Cc1cccc2c1CC(C)S2(=O)=O.
What is the InChIKey of 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol?
The InChIKey is RGDWFJRCTMGPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8(13)6-10-4-3-5-12-11(10)7-9(2)16(12,14)15/h3-5,8-9,13H,6-7H2,1-2H3.
What are the key properties of 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol?
1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol has a molecular weight of 240.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol is sourced from PubChem (CID 117202831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).