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

C12H16O4S — CID 117202370

IUPAC2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
SMILESCOc1ccc2c(c1)C(C(C)(C)O)CS2(=O)=O
InChIInChI=1S/C12H16O4S/c1-12(2,13)10-7-17(14,15)11-5-4-8(16-3)6-9(10)11/h4-6,10,13H,7H2,1-3H3
InChIKeyHYVUZCFRFHGZND-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.34
Rot. Bonds2

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

2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol (PubChem CID 117202370) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol.

Molecular Properties

Compound Name2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
PubChem CID117202370
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
SMILESCOc1ccc2c(c1)C(C(C)(C)O)CS2(=O)=O
InChIInChI=1S/C12H16O4S/c1-12(2,13)10-7-17(14,15)11-5-4-8(16-3)6-9(10)11/h4-6,10,13H,7H2,1-3H3
InChIKeyHYVUZCFRFHGZND-UHFFFAOYSA-N
XLogP1.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117202372
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199419
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
CID 117201306
5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 117202376
7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43539367
(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
6-methoxy-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539369
N-cyclopropyl-6-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43539375
3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene
CID 70000074
4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide
CID 70427650
N-(3-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522877

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol?
The IUPAC name of 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol (CID 117202370) is 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol.
What is the SMILES notation for 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol?
The canonical SMILES for 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol is COc1ccc2c(c1)C(C(C)(C)O)CS2(=O)=O.
What is the InChIKey of 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol?
The InChIKey is HYVUZCFRFHGZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,13)10-7-17(14,15)11-5-4-8(16-3)6-9(10)11/h4-6,10,13H,7H2,1-3H3.
What are the key properties of 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol?
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol has a molecular weight of 256.32 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol is sourced from PubChem (CID 117202370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).