dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate

C14H16O4S — CID 19794294

IUPACdimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Sc2ccccc2)C1C(=O)OC
InChIInChI=1S/C14H16O4S/c1-17-13(15)10-8-11(12(10)14(16)18-2)19-9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3
InChIKeyIXRXBWFGZQDFOX-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.13
Rot. Bonds4

About dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate

dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate (PubChem CID 19794294) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate
PubChem CID19794294
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Namedimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Sc2ccccc2)C1C(=O)OC
InChIInChI=1S/C14H16O4S/c1-17-13(15)10-8-11(12(10)14(16)18-2)19-9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3
InChIKeyIXRXBWFGZQDFOX-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate (CID 19794294) is dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate is COC(=O)C1CC(Sc2ccccc2)C1C(=O)OC.
What is the InChIKey of dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate?
The InChIKey is IXRXBWFGZQDFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-17-13(15)10-8-11(12(10)14(16)18-2)19-9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3.
What are the key properties of dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate?
dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate has a molecular weight of 280.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 19794294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).