dimethyl 2-phenylsulfanylbutanedioate

C12H14O4S — CID 13075157

IUPACdimethyl 2-phenylsulfanylbutanedioate
SMILESCOC(=O)CC(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyDUXDHXOTAWOLFK-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.88
Rot. Bonds5

About dimethyl 2-phenylsulfanylbutanedioate

dimethyl 2-phenylsulfanylbutanedioate (PubChem CID 13075157) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is dimethyl 2-phenylsulfanylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-phenylsulfanylbutanedioate
PubChem CID13075157
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namedimethyl 2-phenylsulfanylbutanedioate
SMILESCOC(=O)CC(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyDUXDHXOTAWOLFK-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenylsulfanylbutanedioate?
The IUPAC name of dimethyl 2-phenylsulfanylbutanedioate (CID 13075157) is dimethyl 2-phenylsulfanylbutanedioate.
What is the SMILES notation for dimethyl 2-phenylsulfanylbutanedioate?
The canonical SMILES for dimethyl 2-phenylsulfanylbutanedioate is COC(=O)CC(Sc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-phenylsulfanylbutanedioate?
The InChIKey is DUXDHXOTAWOLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of dimethyl 2-phenylsulfanylbutanedioate?
dimethyl 2-phenylsulfanylbutanedioate has a molecular weight of 254.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenylsulfanylbutanedioate is sourced from PubChem (CID 13075157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).