methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate

C11H18O2S — CID 13351273

IUPACmethyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate
SMILESCOC(=O)CC1CC(C(C)(C)C)=CS1
InChIInChI=1S/C11H18O2S/c1-11(2,3)8-5-9(14-7-8)6-10(12)13-4/h7,9H,5-6H2,1-4H3
InChIKeyGNZXSCLOCYRFLV-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.98
Rot. Bonds2

About methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate

methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate (PubChem CID 13351273) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate
PubChem CID13351273
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Namemethyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate
SMILESCOC(=O)CC1CC(C(C)(C)C)=CS1
InChIInChI=1S/C11H18O2S/c1-11(2,3)8-5-9(14-7-8)6-10(12)13-4/h7,9H,5-6H2,1-4H3
InChIKeyGNZXSCLOCYRFLV-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(4-tert-butyl-2,3-dihydrothiophen-3-yl)acetate
CID 13351270
Ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate
CID 141469366
methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate
CID 148788688
Methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate
CID 149036973
5-(3-methyl-2H-thiophen-3-yl)pentanoic acid
CID 175048336
Methyl 2-(trithiol-4-yl)heptanoate
CID 175313355
Methyl 3-(thiolan-3-ylmethyl)but-3-enoate
CID 117268357
Methyl 3-(thiolan-2-yl)but-3-enoate
CID 117268524
Methyl 3-(thiolan-2-ylmethyl)but-3-enoate
CID 117268636

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate?
The IUPAC name of methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate (CID 13351273) is methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate is COC(=O)CC1CC(C(C)(C)C)=CS1.
What is the InChIKey of methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate?
The InChIKey is GNZXSCLOCYRFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-11(2,3)8-5-9(14-7-8)6-10(12)13-4/h7,9H,5-6H2,1-4H3.
What are the key properties of methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate?
methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate has a molecular weight of 214.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butyl-2,3-dihydrothiophen-2-yl)acetate is sourced from PubChem (CID 13351273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).