2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid

C11H10O3S2 — CID 63736911

IUPAC2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid
SMILESO=C(O)CS(=O)Cc1csc2ccccc12
InChIInChI=1S/C11H10O3S2/c12-11(13)7-16(14)6-8-5-15-10-4-2-1-3-9(8)10/h1-5H,6-7H2,(H,12,13)
InChIKeyPVUNNAHNNGHOFB-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.23
Rot. Bonds4

About 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid

2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid (PubChem CID 63736911) has the molecular formula C11H10O3S2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid
PubChem CID63736911
Molecular FormulaC11H10O3S2
Molecular Weight254.33 g/mol
Exact Mass254.01
IUPAC Name2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid
SMILESO=C(O)CS(=O)Cc1csc2ccccc12
InChIInChI=1S/C11H10O3S2/c12-11(13)7-16(14)6-8-5-15-10-4-2-1-3-9(8)10/h1-5H,6-7H2,(H,12,13)
InChIKeyPVUNNAHNNGHOFB-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethylsulfinyl)-2-methylpropan-2-amine
CID 81189937
(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
CID 107775480
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
2-[(R)-(2-thiophen-3-ylphenyl)methylsulfinyl]acetic acid
CID 129364190
4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid
CID 166792223
1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
CID 55885743
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
2-(1-benzothiophen-3-ylmethylsulfinyl)pyridin-3-amine
CID 63737087
2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid
CID 79284223
3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
CID 63737051
1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid
CID 79114183

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid (CID 63736911) is 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid is O=C(O)CS(=O)Cc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid?
The InChIKey is PVUNNAHNNGHOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S2/c12-11(13)7-16(14)6-8-5-15-10-4-2-1-3-9(8)10/h1-5H,6-7H2,(H,12,13).
What are the key properties of 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid?
2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid has a molecular weight of 254.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid is sourced from PubChem (CID 63736911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).