(2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one

C15H20O3S — CID 10850368

IUPAC(2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one
SMILESCC(C)[C@@H]1OC(=O)[C@H](CSc2ccccc2)[C@@H](C)O1
InChIInChI=1S/C15H20O3S/c1-10(2)15-17-11(3)13(14(16)18-15)9-19-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13-,15+/m1/s1
InChIKeyVVNURJNWVWUBAT-KYOSRNDESA-N
MW280.39 g/mol
LogP3.34
Rot. Bonds4

About (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one

(2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one (PubChem CID 10850368) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one
PubChem CID10850368
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one
SMILESCC(C)[C@@H]1OC(=O)[C@H](CSc2ccccc2)[C@@H](C)O1
InChIInChI=1S/C15H20O3S/c1-10(2)15-17-11(3)13(14(16)18-15)9-19-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13-,15+/m1/s1
InChIKeyVVNURJNWVWUBAT-KYOSRNDESA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one?
The IUPAC name of (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one (CID 10850368) is (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one.
What is the SMILES notation for (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one?
The canonical SMILES for (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one is CC(C)[C@@H]1OC(=O)[C@H](CSc2ccccc2)[C@@H](C)O1.
What is the InChIKey of (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one?
The InChIKey is VVNURJNWVWUBAT-KYOSRNDESA-N. The full InChI is InChI=1S/C15H20O3S/c1-10(2)15-17-11(3)13(14(16)18-15)9-19-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13-,15+/m1/s1.
What are the key properties of (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one?
(2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one has a molecular weight of 280.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one is sourced from PubChem (CID 10850368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).