ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate

C13H20O3S — CID 67484580

IUPACethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc([C@H](O)CC(C)(C)C)s1
InChIInChI=1S/C13H20O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7,9,14H,5,8H2,1-4H3/t9-/m1/s1
InChIKeyYEHZXCVATFDECG-SECBINFHSA-N
MW256.37 g/mol
LogP3.39
Rot. Bonds4

About ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate

ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate (PubChem CID 67484580) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate
PubChem CID67484580
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Nameethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc([C@H](O)CC(C)(C)C)s1
InChIInChI=1S/C13H20O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7,9,14H,5,8H2,1-4H3/t9-/m1/s1
InChIKeyYEHZXCVATFDECG-SECBINFHSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
CID 146010380
ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate
CID 171901244
propyl 5-(1-hydroxy-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxylate
CID 82074130
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 5-hydrazinylthiophene-2-carboxylate;hydrochloride
CID 14219735
ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate
CID 67484909
ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
CID 171856200
5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
CID 171865696
ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate
CID 67485723
propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate
CID 71202646
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate (CID 67484580) is ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate is CCOC(=O)c1ccc([C@H](O)CC(C)(C)C)s1.
What is the InChIKey of ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate?
The InChIKey is YEHZXCVATFDECG-SECBINFHSA-N. The full InChI is InChI=1S/C13H20O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7,9,14H,5,8H2,1-4H3/t9-/m1/s1.
What are the key properties of ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate?
ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate is sourced from PubChem (CID 67484580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).