methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate

C12H20O2S — CID 134996213

IUPACmethyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate
SMILESCOC(=O)[C@@H]1C(C(C)(C)C)=CSC1(C)C
InChIInChI=1S/C12H20O2S/c1-11(2,3)8-7-15-12(4,5)9(8)10(13)14-6/h7,9H,1-6H3/t9-/m0/s1
InChIKeyCQAJEHZVGVGDKR-VIFPVBQESA-N
MW228.36 g/mol
LogP3.23
Rot. Bonds1

About methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate

methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate (PubChem CID 134996213) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate
PubChem CID134996213
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Namemethyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate
SMILESCOC(=O)[C@@H]1C(C(C)(C)C)=CSC1(C)C
InChIInChI=1S/C12H20O2S/c1-11(2,3)8-7-15-12(4,5)9(8)10(13)14-6/h7,9H,1-6H3/t9-/m0/s1
InChIKeyCQAJEHZVGVGDKR-VIFPVBQESA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
Methyl 2-(4-tert-butyl-2,3-dihydrothiophen-3-yl)acetate
CID 13351270
methyl (3S)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226564
Methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226596
methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226656
Methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate
CID 174736725
[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate
CID 10563999
ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate
CID 10634851
ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10798696
ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10800231
[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate
CID 10801087
ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846319

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate?
The IUPAC name of methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate (CID 134996213) is methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate?
The canonical SMILES for methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate is COC(=O)[C@@H]1C(C(C)(C)C)=CSC1(C)C.
What is the InChIKey of methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate?
The InChIKey is CQAJEHZVGVGDKR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20O2S/c1-11(2,3)8-7-15-12(4,5)9(8)10(13)14-6/h7,9H,1-6H3/t9-/m0/s1.
What are the key properties of methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate?
methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate has a molecular weight of 228.36 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate is sourced from PubChem (CID 134996213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).