tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate

C12H22O2S — CID 10561471

IUPACtert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate
SMILESC[C@H]1CCC[C@@H](CC(=O)OC(C)(C)C)S1
InChIInChI=1S/C12H22O2S/c1-9-6-5-7-10(15-9)8-11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyLDZWQMDLZKBKBW-UWVGGRQHSA-N
MW230.37 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate

tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate (PubChem CID 10561471) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate
PubChem CID10561471
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Nametert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate
SMILESC[C@H]1CCC[C@@H](CC(=O)OC(C)(C)C)S1
InChIInChI=1S/C12H22O2S/c1-9-6-5-7-10(15-9)8-11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyLDZWQMDLZKBKBW-UWVGGRQHSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate (CID 10561471) is tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate is C[C@H]1CCC[C@@H](CC(=O)OC(C)(C)C)S1.
What is the InChIKey of tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate?
The InChIKey is LDZWQMDLZKBKBW-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22O2S/c1-9-6-5-7-10(15-9)8-11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate?
tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate has a molecular weight of 230.37 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate is sourced from PubChem (CID 10561471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).