(3-methylthiolan-3-yl) 2,2-dimethylbutanoate

C11H20O2S — CID 118605254

IUPAC(3-methylthiolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCSC1
InChIInChI=1S/C11H20O2S/c1-5-10(2,3)9(12)13-11(4)6-7-14-8-11/h5-8H2,1-4H3
InChIKeyYQGZFWAGGNGKBL-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds3

About (3-methylthiolan-3-yl) 2,2-dimethylbutanoate

(3-methylthiolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 118605254) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (3-methylthiolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-methylthiolan-3-yl) 2,2-dimethylbutanoate
PubChem CID118605254
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(3-methylthiolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCSC1
InChIInChI=1S/C11H20O2S/c1-5-10(2,3)9(12)13-11(4)6-7-14-8-11/h5-8H2,1-4H3
InChIKeyYQGZFWAGGNGKBL-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-(thiolan-1-ium-1-yl)acetate
CID 59015622
2-Tert-butyl-2-methyl-1,3-oxathiolan-5-one
CID 10559155
Methyl 2,2-dimethyl-4-ethylsulfanylbutyrate
CID 129871570
tert-butyl (3S)-3-pentylsulfanylbutanoate
CID 134957375
tert-butyl (3S)-3-propan-2-ylsulfanylbutanoate
CID 134957588
tert-butyl (3S)-3-propylsulfanylbutanoate
CID 134967972
(Butyrylthio)acetic acid, t-butyl ester
CID 545929
Tert-butyl thiolane-3-carboxylate
CID 14981031
Methyl 4-(acetylthio)-3,3-dimethylbutanoate
CID 15289612
Tert-butyl 4-(acetylsulfanylmethyl)thiolane-3-carboxylate
CID 19096278
2-Acetylsulfanylmethyl-3-methylbutyric acid tert-butyl ester
CID 21259109
[2-Methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate
CID 23561919

Frequently Asked Questions

What is the IUPAC name of (3-methylthiolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3-methylthiolan-3-yl) 2,2-dimethylbutanoate (CID 118605254) is (3-methylthiolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-methylthiolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-methylthiolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCSC1.
What is the InChIKey of (3-methylthiolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is YQGZFWAGGNGKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-5-10(2,3)9(12)13-11(4)6-7-14-8-11/h5-8H2,1-4H3.
What are the key properties of (3-methylthiolan-3-yl) 2,2-dimethylbutanoate?
(3-methylthiolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 216.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118605254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).