methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate

C17H20O2S2 — CID 2739078

IUPACmethyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CSc1ccccc1
InChIInChI=1S/C17H20O2S2/c1-17(2,3)14-10-12(15(21-14)16(18)19-4)11-20-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3
InChIKeyLHGQBXCWCGFSJD-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.12
Rot. Bonds4

About methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate

methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate (PubChem CID 2739078) has the molecular formula C17H20O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate
PubChem CID2739078
Molecular FormulaC17H20O2S2
Molecular Weight320.48 g/mol
Exact Mass320.09
IUPAC Namemethyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CSc1ccccc1
InChIInChI=1S/C17H20O2S2/c1-17(2,3)14-10-12(15(21-14)16(18)19-4)11-20-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3
InChIKeyLHGQBXCWCGFSJD-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate (CID 2739078) is methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1CSc1ccccc1.
What is the InChIKey of methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate?
The InChIKey is LHGQBXCWCGFSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S2/c1-17(2,3)14-10-12(15(21-14)16(18)19-4)11-20-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate?
methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate has a molecular weight of 320.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-(phenylsulfanylmethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2739078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).