1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol

C11H11ClO3S — CID 117197489

IUPAC1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
SMILESCC(O)CC1=CS(=O)(=O)c2c(Cl)cccc21
InChIInChI=1S/C11H11ClO3S/c1-7(13)5-8-6-16(14,15)11-9(8)3-2-4-10(11)12/h2-4,6-7,13H,5H2,1H3
InChIKeyPMXXXUWOYVMIOS-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.24
Rot. Bonds2

About 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol

1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol (PubChem CID 117197489) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
PubChem CID117197489
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Name1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
SMILESCC(O)CC1=CS(=O)(=O)c2c(Cl)cccc21
InChIInChI=1S/C11H11ClO3S/c1-7(13)5-8-6-16(14,15)11-9(8)3-2-4-10(11)12/h2-4,6-7,13H,5H2,1H3
InChIKeyPMXXXUWOYVMIOS-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-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117120821
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
1-[2-(2,3-dichlorophenyl)phenyl]propan-2-ol
CID 175278361
ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate
CID 122215256
5-amino-4-(2,3-dichlorophenyl)pentan-2-ol
CID 81422224
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
1-(3-chloro-2-pyridinyl)propan-2-ol;hydrochloride
CID 174430091
(2R)-1-[1-(2-chlorophenyl)ethylamino]propan-2-ol
CID 103906814
1-(2,6-dichlorophenoxy)propan-2-ol
CID 65277723
2-(2,3-dichlorophenyl)-1-(2-ethylphenyl)ethanol
CID 107307475
2,3-dichloro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55060829
1-[2-(2-chlorophenyl)pyrimidin-5-yl]propan-2-amine
CID 62755555

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The IUPAC name of 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol (CID 117197489) is 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol.
What is the SMILES notation for 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The canonical SMILES for 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol is CC(O)CC1=CS(=O)(=O)c2c(Cl)cccc21.
What is the InChIKey of 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
The InChIKey is PMXXXUWOYVMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S/c1-7(13)5-8-6-16(14,15)11-9(8)3-2-4-10(11)12/h2-4,6-7,13H,5H2,1H3.
What are the key properties of 1-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol?
1-(7-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-(7-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol is sourced from PubChem (CID 117197489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).