methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate

C14H18O4S — CID 87479307

IUPACmethyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate
SMILESCCCC[C@@](O)(C(=O)OC)C(=O)Sc1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-4-10-14(17,12(15)18-2)13(16)19-11-8-6-5-7-9-11/h5-9,17H,3-4,10H2,1-2H3/t14-/m1/s1
InChIKeyJRWPTXOJUOKCNY-CQSZACIVSA-N
MW282.36 g/mol
LogP2.40
Rot. Bonds6

About methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate

methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate (PubChem CID 87479307) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate
PubChem CID87479307
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate
SMILESCCCC[C@@](O)(C(=O)OC)C(=O)Sc1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-4-10-14(17,12(15)18-2)13(16)19-11-8-6-5-7-9-11/h5-9,17H,3-4,10H2,1-2H3/t14-/m1/s1
InChIKeyJRWPTXOJUOKCNY-CQSZACIVSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate?
The IUPAC name of methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate (CID 87479307) is methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate?
The canonical SMILES for methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate is CCCC[C@@](O)(C(=O)OC)C(=O)Sc1ccccc1.
What is the InChIKey of methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate?
The InChIKey is JRWPTXOJUOKCNY-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-4-10-14(17,12(15)18-2)13(16)19-11-8-6-5-7-9-11/h5-9,17H,3-4,10H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate?
methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate has a molecular weight of 282.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate is sourced from PubChem (CID 87479307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).