2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid

C14H18O4S — CID 100971404

IUPAC2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid
SMILESCO[C@H]1C[C@@H](CC(=O)O)O[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C14H18O4S/c1-17-10-7-11(8-13(15)16)18-14(9-10)19-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,15,16)/t10-,11-,14-/m0/s1
InChIKeyRKLRRRXCWJSZMS-MJVIPROJSA-N
MW282.36 g/mol
LogP2.77
Rot. Bonds5

About 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid

2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid (PubChem CID 100971404) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid
PubChem CID100971404
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid
SMILESCO[C@H]1C[C@@H](CC(=O)O)O[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C14H18O4S/c1-17-10-7-11(8-13(15)16)18-14(9-10)19-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,15,16)/t10-,11-,14-/m0/s1
InChIKeyRKLRRRXCWJSZMS-MJVIPROJSA-N
XLogP2.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid (CID 100971404) is 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid is CO[C@H]1C[C@@H](CC(=O)O)O[C@@H](Sc2ccccc2)C1.
What is the InChIKey of 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid?
The InChIKey is RKLRRRXCWJSZMS-MJVIPROJSA-N. The full InChI is InChI=1S/C14H18O4S/c1-17-10-7-11(8-13(15)16)18-14(9-10)19-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,15,16)/t10-,11-,14-/m0/s1.
What are the key properties of 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid?
2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid is sourced from PubChem (CID 100971404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).