(3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one

C10H18O2S2 — CID 22856943

IUPAC(3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one
SMILESCSC[C@@H]1C[C@H](C(C)(C)SC)OC1=O
InChIInChI=1S/C10H18O2S2/c1-10(2,14-4)8-5-7(6-13-3)9(11)12-8/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyNNCKJLUHTVOJSD-JGVFFNPUSA-N
MW234.39 g/mol
LogP2.42
Rot. Bonds4

About (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one

(3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one (PubChem CID 22856943) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one
PubChem CID22856943
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name(3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one
SMILESCSC[C@@H]1C[C@H](C(C)(C)SC)OC1=O
InChIInChI=1S/C10H18O2S2/c1-10(2,14-4)8-5-7(6-13-3)9(11)12-8/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyNNCKJLUHTVOJSD-JGVFFNPUSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one?
The IUPAC name of (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one (CID 22856943) is (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one.
What is the SMILES notation for (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one?
The canonical SMILES for (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one is CSC[C@@H]1C[C@H](C(C)(C)SC)OC1=O.
What is the InChIKey of (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one?
The InChIKey is NNCKJLUHTVOJSD-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-10(2,14-4)8-5-7(6-13-3)9(11)12-8/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one?
(3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one has a molecular weight of 234.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one is sourced from PubChem (CID 22856943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).