methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate

C15H22O3S — CID 15680344

IUPACmethyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate
SMILESCC[C@@H](Sc1ccccc1)[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C15H22O3S/c1-5-12(19-11-9-7-6-8-10-11)13(16)15(2,3)14(17)18-4/h6-10,12-13,16H,5H2,1-4H3/t12-,13-/m1/s1
InChIKeyGDEGVZDIKBVCGA-CHWSQXEVSA-N
MW282.40 g/mol
LogP3.12
Rot. Bonds6

About methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate

methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate (PubChem CID 15680344) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate
PubChem CID15680344
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Namemethyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate
SMILESCC[C@@H](Sc1ccccc1)[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C15H22O3S/c1-5-12(19-11-9-7-6-8-10-11)13(16)15(2,3)14(17)18-4/h6-10,12-13,16H,5H2,1-4H3/t12-,13-/m1/s1
InChIKeyGDEGVZDIKBVCGA-CHWSQXEVSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate?
The IUPAC name of methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate (CID 15680344) is methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate.
What is the SMILES notation for methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate?
The canonical SMILES for methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate is CC[C@@H](Sc1ccccc1)[C@@H](O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate?
The InChIKey is GDEGVZDIKBVCGA-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22O3S/c1-5-12(19-11-9-7-6-8-10-11)13(16)15(2,3)14(17)18-4/h6-10,12-13,16H,5H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate?
methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate has a molecular weight of 282.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate is sourced from PubChem (CID 15680344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).