1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate

C14H18O4S — CID 11129760

IUPAC1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate
SMILESCCOC(=O)[C@@H](Sc1ccccc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H18O4S/c1-4-18-14(16)12(10(2)13(15)17-3)19-11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3/t10-,12+/m1/s1
InChIKeyVWBNYHWBNNBBOG-PWSUYJOCSA-N
MW282.36 g/mol
LogP2.52
Rot. Bonds6

About 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate

1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate (PubChem CID 11129760) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate
PubChem CID11129760
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate
SMILESCCOC(=O)[C@@H](Sc1ccccc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H18O4S/c1-4-18-14(16)12(10(2)13(15)17-3)19-11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3/t10-,12+/m1/s1
InChIKeyVWBNYHWBNNBBOG-PWSUYJOCSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Methyl 3-(phenylthio)isobutyrate
CID 94772
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
2-(Phenylsulfanyl)butanedioic acid
CID 250960

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate (CID 11129760) is 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate is CCOC(=O)[C@@H](Sc1ccccc1)[C@@H](C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate?
The InChIKey is VWBNYHWBNNBBOG-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-18-14(16)12(10(2)13(15)17-3)19-11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate?
1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate has a molecular weight of 282.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate is sourced from PubChem (CID 11129760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).