1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one

C12H12OS2 — CID 11287828

IUPAC1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one
SMILESCSC(C(C)=O)c1csc2ccccc12
InChIInChI=1S/C12H12OS2/c1-8(13)12(14-2)10-7-15-11-6-4-3-5-9(10)11/h3-7,12H,1-2H3
InChIKeyPHEVJVVLZOTQGU-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.89
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one

1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one (PubChem CID 11287828) has the molecular formula C12H12OS2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one
PubChem CID11287828
Molecular FormulaC12H12OS2
Molecular Weight236.36 g/mol
Exact Mass236.03
IUPAC Name1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one
SMILESCSC(C(C)=O)c1csc2ccccc12
InChIInChI=1S/C12H12OS2/c1-8(13)12(14-2)10-7-15-11-6-4-3-5-9(10)11/h3-7,12H,1-2H3
InChIKeyPHEVJVVLZOTQGU-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one (CID 11287828) is 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one is CSC(C(C)=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one?
The InChIKey is PHEVJVVLZOTQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS2/c1-8(13)12(14-2)10-7-15-11-6-4-3-5-9(10)11/h3-7,12H,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one?
1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one has a molecular weight of 236.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-methylsulfanylpropan-2-one is sourced from PubChem (CID 11287828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).