1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol

C13H16O4S — CID 117120232

IUPAC1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol
SMILESCOc1cccc2c1C=C(CC(C)(C)O)S2(=O)=O
InChIInChI=1S/C13H16O4S/c1-13(2,14)8-9-7-10-11(17-3)5-4-6-12(10)18(9,15)16/h4-7,14H,8H2,1-3H3
InChIKeyXJCRAGTUBAQQDE-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.98
Rot. Bonds3

About 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol

1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol (PubChem CID 117120232) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol
PubChem CID117120232
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol
SMILESCOc1cccc2c1C=C(CC(C)(C)O)S2(=O)=O
InChIInChI=1S/C13H16O4S/c1-13(2,14)8-9-7-10-11(17-3)5-4-6-12(10)18(9,15)16/h4-7,14H,8H2,1-3H3
InChIKeyXJCRAGTUBAQQDE-UHFFFAOYSA-N
XLogP1.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanol
CID 117120225
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194411
1-(4-methoxy-1H-indol-2-yl)-2-methylpropan-2-ol
CID 117194596
(2S)-2-(2-methoxyphenyl)butan-2-ol
CID 93303591
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631
1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
CID 117120144
1-(2,6-dichlorophenyl)-2-(2-methoxyphenyl)propan-2-ol
CID 65144676
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
2-hydroxy-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 65109444
4-(2,6-dimethoxyphenoxy)-2-methylbutan-2-amine
CID 28917828
N-(2-hydroxy-2-methylpropyl)-2,3-dimethoxybenzamide
CID 65110006

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol (CID 117120232) is 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol is COc1cccc2c1C=C(CC(C)(C)O)S2(=O)=O.
What is the InChIKey of 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol?
The InChIKey is XJCRAGTUBAQQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-13(2,14)8-9-7-10-11(17-3)5-4-6-12(10)18(9,15)16/h4-7,14H,8H2,1-3H3.
What are the key properties of 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol?
1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol has a molecular weight of 268.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 117120232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).