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

C11H11ClO3S — CID 117120821

IUPAC1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
SMILESCC(O)CC1=CS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C11H11ClO3S/c1-7(13)4-8-6-16(14,15)11-3-2-9(12)5-10(8)11/h2-3,5-7,13H,4H2,1H3
InChIKeyJTSBJRIWFTXNKL-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.24
Rot. Bonds2

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

1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol (PubChem CID 117120821) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is 1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
PubChem CID117120821
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Name1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
SMILESCC(O)CC1=CS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C11H11ClO3S/c1-7(13)4-8-6-16(14,15)11-3-2-9(12)5-10(8)11/h2-3,5-7,13H,4H2,1H3
InChIKeyJTSBJRIWFTXNKL-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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Related Compounds

1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117121969
[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride
CID 5458427
(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol
CID 117174579
1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117197489
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117121970
2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid
CID 88585926
3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196248
1-(2-bromo-5-chlorophenyl)propan-2-ol
CID 117377789
1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117120815
(2R)-1-[2-(aminomethyl)-5-chlorophenyl]propan-2-ol
CID 151263607
1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
CID 117196246
methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The IUPAC name of 1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol (CID 117120821) is 1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol.
What is the SMILES notation for 1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The canonical SMILES for 1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol is CC(O)CC1=CS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The InChIKey is JTSBJRIWFTXNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S/c1-7(13)4-8-6-16(14,15)11-3-2-9(12)5-10(8)11/h2-3,5-7,13H,4H2,1H3.
What are the key properties of 1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
1-(5-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-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol is sourced from PubChem (CID 117120821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).