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

C11H20O2S — CID 10680260

IUPACpropan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate
SMILESCC(C)OC(=O)C[C@@H]1CCC[C@H](C)S1
InChIInChI=1S/C11H20O2S/c1-8(2)13-11(12)7-10-6-4-5-9(3)14-10/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyUTYFUIPHHVMFMD-UWVGGRQHSA-N
MW216.35 g/mol
LogP3.00
Rot. Bonds3

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

propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate (PubChem CID 10680260) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate
PubChem CID10680260
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namepropan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate
SMILESCC(C)OC(=O)C[C@@H]1CCC[C@H](C)S1
InChIInChI=1S/C11H20O2S/c1-8(2)13-11(12)7-10-6-4-5-9(3)14-10/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyUTYFUIPHHVMFMD-UWVGGRQHSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate (CID 10680260) is propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate is CC(C)OC(=O)C[C@@H]1CCC[C@H](C)S1.
What is the InChIKey of propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate?
The InChIKey is UTYFUIPHHVMFMD-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20O2S/c1-8(2)13-11(12)7-10-6-4-5-9(3)14-10/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate?
propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate has a molecular weight of 216.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate is sourced from PubChem (CID 10680260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).