methyl 3-hydroxy-3-thiophen-2-ylbutanoate

C9H12O3S — CID 10899643

IUPACmethyl 3-hydroxy-3-thiophen-2-ylbutanoate
SMILESCOC(=O)CC(C)(O)c1cccs1
InChIInChI=1S/C9H12O3S/c1-9(11,6-8(10)12-2)7-4-3-5-13-7/h3-5,11H,6H2,1-2H3
InChIKeyZCYQKTXVTFTSNV-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.52
Rot. Bonds3

About methyl 3-hydroxy-3-thiophen-2-ylbutanoate

methyl 3-hydroxy-3-thiophen-2-ylbutanoate (PubChem CID 10899643) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 3-hydroxy-3-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-thiophen-2-ylbutanoate
PubChem CID10899643
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namemethyl 3-hydroxy-3-thiophen-2-ylbutanoate
SMILESCOC(=O)CC(C)(O)c1cccs1
InChIInChI=1S/C9H12O3S/c1-9(11,6-8(10)12-2)7-4-3-5-13-7/h3-5,11H,6H2,1-2H3
InChIKeyZCYQKTXVTFTSNV-UHFFFAOYSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-Hydroxycyclohexyl)-2-thiophen-2-ylacetic acid
CID 227604
5-(2-Hydroxypropan-2-yl)thiophene-2-carboxylic acid
CID 12678705
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
3-Hydroxy-2-phenyl-3-(thiophen-2-yl)butanoic acid
CID 226140
alpha-Cyclopentyl-alpha-2-thienylglycollic acid
CID 107189
Ethyl 3-hydroxy-3-(thiophen-2-yl)propanoate
CID 11252640
Methyl 2-[hydroxy(thiophen-2-yl)methyl]oxirane-2-carboxylate
CID 71477653
Ethyl 2-[hydroxy(thiophen-2-yl)methyl]oxirane-2-carboxylate
CID 76326097
5-(2-Hydroxy-2-methylpropyl)thiophene-2-carboxylic acid
CID 12649933
3-Hydroxy-3-(4-methylthiophen-2-yl)propanoic acid
CID 165843755
Ethyl (s)-3-hydroxy-3-(2-thienyl)-propanoate
CID 10397892
3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic Acid
CID 11053010

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-thiophen-2-ylbutanoate?
The IUPAC name of methyl 3-hydroxy-3-thiophen-2-ylbutanoate (CID 10899643) is methyl 3-hydroxy-3-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 3-hydroxy-3-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 3-hydroxy-3-thiophen-2-ylbutanoate is COC(=O)CC(C)(O)c1cccs1.
What is the InChIKey of methyl 3-hydroxy-3-thiophen-2-ylbutanoate?
The InChIKey is ZCYQKTXVTFTSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-9(11,6-8(10)12-2)7-4-3-5-13-7/h3-5,11H,6H2,1-2H3.
What are the key properties of methyl 3-hydroxy-3-thiophen-2-ylbutanoate?
methyl 3-hydroxy-3-thiophen-2-ylbutanoate has a molecular weight of 200.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-thiophen-2-ylbutanoate is sourced from PubChem (CID 10899643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).