1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol

C13H14O3S2 — CID 64906431

IUPAC1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2csc3ccccc23)C1
InChIInChI=1S/C13H14O3S2/c14-13(9-5-6-18(15,16)8-9)11-7-17-12-4-2-1-3-10(11)12/h1-4,7,9,13-14H,5-6,8H2
InChIKeyRDZQOYJJIAFDBG-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.37
Rot. Bonds2

About 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol

1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 64906431) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
PubChem CID64906431
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Name1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2csc3ccccc23)C1
InChIInChI=1S/C13H14O3S2/c14-13(9-5-6-18(15,16)8-9)11-7-17-12-4-2-1-3-10(11)12/h1-4,7,9,13-14H,5-6,8H2
InChIKeyRDZQOYJJIAFDBG-UHFFFAOYSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol (CID 64906431) is 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol is O=S1(=O)CCC(C(O)c2csc3ccccc23)C1.
What is the InChIKey of 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is RDZQOYJJIAFDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c14-13(9-5-6-18(15,16)8-9)11-7-17-12-4-2-1-3-10(11)12/h1-4,7,9,13-14H,5-6,8H2.
What are the key properties of 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol?
1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 282.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 64906431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).