thian-2-yl 2,2-dimethylbutanoate

C11H20O2S — CID 23554134

IUPACthian-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCS1
InChIInChI=1S/C11H20O2S/c1-4-11(2,3)10(12)13-9-7-5-6-8-14-9/h9H,4-8H2,1-3H3
InChIKeyBEDZCDYGEVDRKT-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.21
Rot. Bonds3

About thian-2-yl 2,2-dimethylbutanoate

thian-2-yl 2,2-dimethylbutanoate (PubChem CID 23554134) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is thian-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namethian-2-yl 2,2-dimethylbutanoate
PubChem CID23554134
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namethian-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCS1
InChIInChI=1S/C11H20O2S/c1-4-11(2,3)10(12)13-9-7-5-6-8-14-9/h9H,4-8H2,1-3H3
InChIKeyBEDZCDYGEVDRKT-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59638258
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 161130899
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975
(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate
CID 153448807
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
(2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate
CID 58105782
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031

Frequently Asked Questions

What is the IUPAC name of thian-2-yl 2,2-dimethylbutanoate?
The IUPAC name of thian-2-yl 2,2-dimethylbutanoate (CID 23554134) is thian-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for thian-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for thian-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCCS1.
What is the InChIKey of thian-2-yl 2,2-dimethylbutanoate?
The InChIKey is BEDZCDYGEVDRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-11(2,3)10(12)13-9-7-5-6-8-14-9/h9H,4-8H2,1-3H3.
What are the key properties of thian-2-yl 2,2-dimethylbutanoate?
thian-2-yl 2,2-dimethylbutanoate has a molecular weight of 216.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thian-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 23554134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).