methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate

C12H12O3S — CID 102175267

IUPACmethyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
SMILESCOC(=O)C[C@H](O)c1csc2ccccc12
InChIInChI=1S/C12H12O3S/c1-15-12(14)6-10(13)9-7-16-11-5-3-2-4-8(9)11/h2-5,7,10,13H,6H2,1H3/t10-/m0/s1
InChIKeySLQUREWZSYNRBY-JTQLQIEISA-N
MW236.29 g/mol
LogP2.50
Rot. Bonds3

About methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate

methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate (PubChem CID 102175267) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
PubChem CID102175267
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Namemethyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
SMILESCOC(=O)C[C@H](O)c1csc2ccccc12
InChIInChI=1S/C12H12O3S/c1-15-12(14)6-10(13)9-7-16-11-5-3-2-4-8(9)11/h2-5,7,10,13H,6H2,1H3/t10-/m0/s1
InChIKeySLQUREWZSYNRBY-JTQLQIEISA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
methyl 3-(1-benzothiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816633
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
1-(1-benzothiophen-3-yl)-2-(2-methylpropylamino)ethanol
CID 62773751
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate
CID 91630866
3-(1-benzothiophen-3-yl)-3-hydroxypropanal
CID 114795243
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
CID 116831065
3-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 60733920
4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide
CID 171899320

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate?
The IUPAC name of methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate (CID 102175267) is methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate is COC(=O)C[C@H](O)c1csc2ccccc12.
What is the InChIKey of methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate?
The InChIKey is SLQUREWZSYNRBY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12O3S/c1-15-12(14)6-10(13)9-7-16-11-5-3-2-4-8(9)11/h2-5,7,10,13H,6H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate?
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate has a molecular weight of 236.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate is sourced from PubChem (CID 102175267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).