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

C11H11ClO3S — CID 117121969

IUPAC1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
SMILESCC(O)CC1=CS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C11H11ClO3S/c1-7(13)4-8-6-16(14,15)11-5-9(12)2-3-10(8)11/h2-3,5-7,13H,4H2,1H3
InChIKeyWSUUKIVJVKADSN-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.24
Rot. Bonds2

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

1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol (PubChem CID 117121969) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
PubChem CID117121969
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Name1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
SMILESCC(O)CC1=CS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C11H11ClO3S/c1-7(13)4-8-6-16(14,15)11-5-9(12)2-3-10(8)11/h2-3,5-7,13H,4H2,1H3
InChIKeyWSUUKIVJVKADSN-UHFFFAOYSA-N
XLogP2.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.24
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)propan-2-ol?
The IUPAC name of 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol (CID 117121969) is 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol.
What is the SMILES notation for 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The canonical SMILES for 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol is CC(O)CC1=CS(=O)(=O)c2cc(Cl)ccc21.
What is the InChIKey of 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The InChIKey is WSUUKIVJVKADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S/c1-7(13)4-8-6-16(14,15)11-5-9(12)2-3-10(8)11/h2-3,5-7,13H,4H2,1H3.
What are the key properties of 1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol has a molecular weight of 258.73 g/mol, XLogP of 2.24, 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)propan-2-ol is sourced from PubChem (CID 117121969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).