methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate

C9H11ClO3S — CID 70070197

IUPACmethyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)O)cc1Cl
InChIInChI=1S/C9H11ClO3S/c1-9(2,12)6-4-5(10)7(14-6)8(11)13-3/h4,12H,1-3H3
InChIKeyQMAZNMUCSJPFDQ-UHFFFAOYSA-N
MW234.70 g/mol
LogP2.42
Rot. Bonds2

About methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate

methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate (PubChem CID 70070197) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate
PubChem CID70070197
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Namemethyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)O)cc1Cl
InChIInChI=1S/C9H11ClO3S/c1-9(2,12)6-4-5(10)7(14-6)8(11)13-3/h4,12H,1-3H3
InChIKeyQMAZNMUCSJPFDQ-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate (CID 70070197) is methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)O)cc1Cl.
What is the InChIKey of methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate?
The InChIKey is QMAZNMUCSJPFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c1-9(2,12)6-4-5(10)7(14-6)8(11)13-3/h4,12H,1-3H3.
What are the key properties of methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate?
methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate has a molecular weight of 234.70 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 70070197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).