(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid

C11H10O3S — CID 94550405

IUPAC(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@H](O)c1csc2ccccc12
InChIInChI=1S/C11H10O3S/c12-9(5-11(13)14)8-6-15-10-4-2-1-3-7(8)10/h1-4,6,9,12H,5H2,(H,13,14)/t9-/m0/s1
InChIKeyJCNNHLGZXSFYHK-VIFPVBQESA-N
MW222.26 g/mol
LogP2.41
Rot. Bonds3

About (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid

(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid (PubChem CID 94550405) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
PubChem CID94550405
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@H](O)c1csc2ccccc12
InChIInChI=1S/C11H10O3S/c12-9(5-11(13)14)8-6-15-10-4-2-1-3-7(8)10/h1-4,6,9,12H,5H2,(H,13,14)/t9-/m0/s1
InChIKeyJCNNHLGZXSFYHK-VIFPVBQESA-N
XLogP2.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
3-(1-benzothiophen-3-yl)-3-hydroxypropanal
CID 114795243
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528537
1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
CID 116831065
4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide
CID 171899320
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
3-(1-benzothiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816036
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
1-(1-benzothiophen-3-yl)-2-(2-methylpropylamino)ethanol
CID 62773751
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-phenylmethoxyacetamide
CID 121179497

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid?
The IUPAC name of (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid (CID 94550405) is (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid?
The canonical SMILES for (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid is O=C(O)C[C@H](O)c1csc2ccccc12.
What is the InChIKey of (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid?
The InChIKey is JCNNHLGZXSFYHK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10O3S/c12-9(5-11(13)14)8-6-15-10-4-2-1-3-7(8)10/h1-4,6,9,12H,5H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid?
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid has a molecular weight of 222.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 94550405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).