(2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane

C13H18O2S — CID 100954393

IUPAC(2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane
SMILESCO[C@]1(C)CC[C@@H](CSc2ccccc2)O1
InChIInChI=1S/C13H18O2S/c1-13(14-2)9-8-11(15-13)10-16-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyVRGAASYBYWQEGS-AAEUAGOBSA-N
MW238.35 g/mol
LogP3.32
Rot. Bonds4

About (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane

(2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane (PubChem CID 100954393) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane.

Molecular Properties

Compound Name(2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane
PubChem CID100954393
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane
SMILESCO[C@]1(C)CC[C@@H](CSc2ccccc2)O1
InChIInChI=1S/C13H18O2S/c1-13(14-2)9-8-11(15-13)10-16-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyVRGAASYBYWQEGS-AAEUAGOBSA-N
XLogP3.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane?
The IUPAC name of (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane (CID 100954393) is (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane.
What is the SMILES notation for (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane?
The canonical SMILES for (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane is CO[C@]1(C)CC[C@@H](CSc2ccccc2)O1.
What is the InChIKey of (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane?
The InChIKey is VRGAASYBYWQEGS-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(14-2)9-8-11(15-13)10-16-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane?
(2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane has a molecular weight of 238.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane is sourced from PubChem (CID 100954393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).