(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate

C13H18O4S2 — CID 86779390

IUPAC(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)OC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C13H18O4S2/c1-13(2,3)11-5-4-10(18-11)12(14)17-9-6-7-19(15,16)8-9/h4-5,9H,6-8H2,1-3H3
InChIKeyWMWOJPLNOSNPOI-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.39
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate

(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate (PubChem CID 86779390) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate
PubChem CID86779390
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Name(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)OC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C13H18O4S2/c1-13(2,3)11-5-4-10(18-11)12(14)17-9-6-7-19(15,16)8-9/h4-5,9H,6-8H2,1-3H3
InChIKeyWMWOJPLNOSNPOI-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
(1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate
CID 71881511
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 71900579
(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate
CID 3129050
(1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate
CID 71988158
(1,1-dioxothiolan-3-yl) prop-2-enoate
CID 54012913
(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate
CID 61314348
[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate
CID 2330703
2-(5-tert-butylthiophene-2-carbonyl)cyclopentane-1-carboxylic acid
CID 114392111
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4241090
(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate
CID 61320542

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate (CID 86779390) is (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate is CC(C)(C)c1ccc(C(=O)OC2CCS(=O)(=O)C2)s1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate?
The InChIKey is WMWOJPLNOSNPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S2/c1-13(2,3)11-5-4-10(18-11)12(14)17-9-6-7-19(15,16)8-9/h4-5,9H,6-8H2,1-3H3.
What are the key properties of (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate?
(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate is sourced from PubChem (CID 86779390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).