(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one

C11H20O2S — CID 59832156

IUPAC(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one
SMILESCCSC1CC(=O)O[C@@H](C(C)C)[C@H]1C
InChIInChI=1S/C11H20O2S/c1-5-14-9-6-10(12)13-11(7(2)3)8(9)4/h7-9,11H,5-6H2,1-4H3/t8-,9?,11-/m0/s1
InChIKeyBGXKPADSQRGSFI-QCZWPSDZSA-N
MW216.35 g/mol
LogP2.72
Rot. Bonds3

About (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one

(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one (PubChem CID 59832156) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one
PubChem CID59832156
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one
SMILESCCSC1CC(=O)O[C@@H](C(C)C)[C@H]1C
InChIInChI=1S/C11H20O2S/c1-5-14-9-6-10(12)13-11(7(2)3)8(9)4/h7-9,11H,5-6H2,1-4H3/t8-,9?,11-/m0/s1
InChIKeyBGXKPADSQRGSFI-QCZWPSDZSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one?
The IUPAC name of (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one (CID 59832156) is (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one.
What is the SMILES notation for (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one?
The canonical SMILES for (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one is CCSC1CC(=O)O[C@@H](C(C)C)[C@H]1C.
What is the InChIKey of (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one?
The InChIKey is BGXKPADSQRGSFI-QCZWPSDZSA-N. The full InChI is InChI=1S/C11H20O2S/c1-5-14-9-6-10(12)13-11(7(2)3)8(9)4/h7-9,11H,5-6H2,1-4H3/t8-,9?,11-/m0/s1.
What are the key properties of (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one?
(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one has a molecular weight of 216.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one is sourced from PubChem (CID 59832156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).