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

C13H16O3S — CID 117119387

IUPAC2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
SMILESCc1cccc2c1C(CC(C)(C)O)=CS2(=O)=O
InChIInChI=1S/C13H16O3S/c1-9-5-4-6-11-12(9)10(7-13(2,3)14)8-17(11,15)16/h4-6,8,14H,7H2,1-3H3
InChIKeyCOAFTJIDRPCCOU-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.28
Rot. Bonds2

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

2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol (PubChem CID 117119387) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
PubChem CID117119387
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
SMILESCc1cccc2c1C(CC(C)(C)O)=CS2(=O)=O
InChIInChI=1S/C13H16O3S/c1-9-5-4-6-11-12(9)10(7-13(2,3)14)8-17(11,15)16/h4-6,8,14H,7H2,1-3H3
InChIKeyCOAFTJIDRPCCOU-UHFFFAOYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468
2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol
CID 117204393
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117121970
[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
CID 117170557
1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine
CID 117194661
2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117119437
2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
CID 117194808
3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine
CID 117170668
4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
CID 117119449
3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117119514

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The IUPAC name of 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol (CID 117119387) is 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol.
What is the SMILES notation for 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The canonical SMILES for 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol is Cc1cccc2c1C(CC(C)(C)O)=CS2(=O)=O.
What is the InChIKey of 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The InChIKey is COAFTJIDRPCCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-5-4-6-11-12(9)10(7-13(2,3)14)8-17(11,15)16/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol has a molecular weight of 252.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol is sourced from PubChem (CID 117119387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).