1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol

C12H13ClO3S — CID 117121970

IUPAC1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CC1=CS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H13ClO3S/c1-12(2,14)6-8-7-17(15,16)11-5-9(13)3-4-10(8)11/h3-5,7,14H,6H2,1-2H3
InChIKeyQQPRYAVBKXGSTF-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.63
Rot. Bonds2

About 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol

1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol (PubChem CID 117121970) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol
PubChem CID117121970
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CC1=CS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H13ClO3S/c1-12(2,14)6-8-7-17(15,16)11-5-9(13)3-4-10(8)11/h3-5,7,14H,6H2,1-2H3
InChIKeyQQPRYAVBKXGSTF-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol (CID 117121970) is 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol is CC(C)(O)CC1=CS(=O)(=O)c2cc(Cl)ccc21.
What is the InChIKey of 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The InChIKey is QQPRYAVBKXGSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-12(2,14)6-8-7-17(15,16)11-5-9(13)3-4-10(8)11/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol has a molecular weight of 272.75 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 117121970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).