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

C12H14O3S — CID 117204393

IUPAC2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol
SMILESCC1=CS(=O)(=O)c2cccc(C(C)(C)O)c21
InChIInChI=1S/C12H14O3S/c1-8-7-16(14,15)10-6-4-5-9(11(8)10)12(2,3)13/h4-7,13H,1-3H3
InChIKeyZVRCQWUUXVQECZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.06
Rot. Bonds1

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

2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol (PubChem CID 117204393) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol
PubChem CID117204393
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol
SMILESCC1=CS(=O)(=O)c2cccc(C(C)(C)O)c21
InChIInChI=1S/C12H14O3S/c1-8-7-16(14,15)10-6-4-5-9(11(8)10)12(2,3)13/h4-7,13H,1-3H3
InChIKeyZVRCQWUUXVQECZ-UHFFFAOYSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone
CID 117204380
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
CID 117119449
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
1-methylthieno[3,2-e][1]benzothiole 3,3,6,6-tetraoxide
CID 129087641
1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine
CID 117194661
[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]methanamine
CID 117119357
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117119361
1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117112248
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol
CID 57235930

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol (CID 117204393) is 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol is CC1=CS(=O)(=O)c2cccc(C(C)(C)O)c21.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol?
The InChIKey is ZVRCQWUUXVQECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-7-16(14,15)10-6-4-5-9(11(8)10)12(2,3)13/h4-7,13H,1-3H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol?
2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol has a molecular weight of 238.31 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol is sourced from PubChem (CID 117204393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).