(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal

C14H20O2S — CID 10988777

IUPAC(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal
SMILESCO[C@@H]([C@H](C)C=O)[C@@H](C)CSc1ccccc1
InChIInChI=1S/C14H20O2S/c1-11(9-15)14(16-3)12(2)10-17-13-7-5-4-6-8-13/h4-9,11-12,14H,10H2,1-3H3/t11-,12+,14+/m1/s1
InChIKeyYODYFORFMSLZIO-DYEKYZERSA-N
MW252.38 g/mol
LogP3.26
Rot. Bonds7

About (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal

(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal (PubChem CID 10988777) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal.

Molecular Properties

Compound Name(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal
PubChem CID10988777
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal
SMILESCO[C@@H]([C@H](C)C=O)[C@@H](C)CSc1ccccc1
InChIInChI=1S/C14H20O2S/c1-11(9-15)14(16-3)12(2)10-17-13-7-5-4-6-8-13/h4-9,11-12,14H,10H2,1-3H3/t11-,12+,14+/m1/s1
InChIKeyYODYFORFMSLZIO-DYEKYZERSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal?
The IUPAC name of (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal (CID 10988777) is (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal.
What is the SMILES notation for (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal?
The canonical SMILES for (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal is CO[C@@H]([C@H](C)C=O)[C@@H](C)CSc1ccccc1.
What is the InChIKey of (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal?
The InChIKey is YODYFORFMSLZIO-DYEKYZERSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11(9-15)14(16-3)12(2)10-17-13-7-5-4-6-8-13/h4-9,11-12,14H,10H2,1-3H3/t11-,12+,14+/m1/s1.
What are the key properties of (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal?
(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal has a molecular weight of 252.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-methoxy-2,4-dimethyl-5-phenylsulfanylpentanal is sourced from PubChem (CID 10988777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).