1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol

C13H18O4S — CID 117202372

IUPAC1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
SMILESCOc1ccc2c(c1)C(CC(C)(C)O)CS2(=O)=O
InChIInChI=1S/C13H18O4S/c1-13(2,14)7-9-8-18(15,16)12-5-4-10(17-3)6-11(9)12/h4-6,9,14H,7-8H2,1-3H3
InChIKeyAGZFEOSPBHSOPF-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.73
Rot. Bonds3

About 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol

1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol (PubChem CID 117202372) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
PubChem CID117202372
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
SMILESCOc1ccc2c(c1)C(CC(C)(C)O)CS2(=O)=O
InChIInChI=1S/C13H18O4S/c1-13(2,14)7-9-8-18(15,16)12-5-4-10(17-3)6-11(9)12/h4-6,9,14H,7-8H2,1-3H3
InChIKeyAGZFEOSPBHSOPF-UHFFFAOYSA-N
XLogP1.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol with MolForge

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Related Compounds

2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117202370
5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 117202376
(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102736
(3R)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102581
(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
CID 155089073
3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol
CID 117202373
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
CID 117201306
6-methoxy-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539369
7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43539367
3-(2,2-dimethylpropyl)-5-methoxy-2,3-dihydro-1H-indole
CID 106985791
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 117202014

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol (CID 117202372) is 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol is COc1ccc2c(c1)C(CC(C)(C)O)CS2(=O)=O.
What is the InChIKey of 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The InChIKey is AGZFEOSPBHSOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2,14)7-9-8-18(15,16)12-5-4-10(17-3)6-11(9)12/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol has a molecular weight of 270.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 117202372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).