dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate

C16H22O5S — CID 25000677

IUPACdimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate
SMILESCOC(=O)CCC[C@@](O)(CSc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C16H22O5S/c1-12-6-8-13(9-7-12)22-11-16(19,15(18)21-3)10-4-5-14(17)20-2/h6-9,19H,4-5,10-11H2,1-3H3/t16-/m1/s1
InChIKeyNBKXLGCUHLXOCL-MRXNPFEDSA-N
MW326.41 g/mol
LogP2.33
Rot. Bonds8

About dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate

dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate (PubChem CID 25000677) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate
PubChem CID25000677
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namedimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate
SMILESCOC(=O)CCC[C@@](O)(CSc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C16H22O5S/c1-12-6-8-13(9-7-12)22-11-16(19,15(18)21-3)10-4-5-14(17)20-2/h6-9,19H,4-5,10-11H2,1-3H3/t16-/m1/s1
InChIKeyNBKXLGCUHLXOCL-MRXNPFEDSA-N
XLogP2.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate
CID 25000332
methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
CID 164681736
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 21671021
Methyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
CID 64473535
2-Ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid
CID 141066357
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734
(2R,3S)-3-(4-methylphenyl)sulfanyloxolane-2-carboxylic acid
CID 176397454
(2R,3R)-3-(4-methylphenyl)sulfanyloxolane-2-carboxylic acid
CID 176397498
[(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 176816220
ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]butanoate
CID 9993183
ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate
CID 10071735
ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate
CID 10404239

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate?
The IUPAC name of dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate (CID 25000677) is dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate.
What is the SMILES notation for dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate?
The canonical SMILES for dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate is COC(=O)CCC[C@@](O)(CSc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate?
The InChIKey is NBKXLGCUHLXOCL-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O5S/c1-12-6-8-13(9-7-12)22-11-16(19,15(18)21-3)10-4-5-14(17)20-2/h6-9,19H,4-5,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate?
dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate has a molecular weight of 326.41 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate is sourced from PubChem (CID 25000677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).