dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate

C16H18O4S2 — CID 101473324

IUPACdimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate
SMILESCOC(=O)/C1=C/C(C(=O)OC)C(c2ccccc2)SCCS1
InChIInChI=1S/C16H18O4S2/c1-19-15(17)12-10-13(16(18)20-2)21-8-9-22-14(12)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/b13-10-
InChIKeyURYYJATVGTUKSV-RAXLEYEMSA-N
MW338.45 g/mol
LogP3.05
Rot. Bonds3

About dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate

dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate (PubChem CID 101473324) has the molecular formula C16H18O4S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate
PubChem CID101473324
Molecular FormulaC16H18O4S2
Molecular Weight338.45 g/mol
Exact Mass338.06
IUPAC Namedimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate
SMILESCOC(=O)/C1=C/C(C(=O)OC)C(c2ccccc2)SCCS1
InChIInChI=1S/C16H18O4S2/c1-19-15(17)12-10-13(16(18)20-2)21-8-9-22-14(12)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/b13-10-
InChIKeyURYYJATVGTUKSV-RAXLEYEMSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate?
The IUPAC name of dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate (CID 101473324) is dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate.
What is the SMILES notation for dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate?
The canonical SMILES for dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate is COC(=O)/C1=C/C(C(=O)OC)C(c2ccccc2)SCCS1.
What is the InChIKey of dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate?
The InChIKey is URYYJATVGTUKSV-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H18O4S2/c1-19-15(17)12-10-13(16(18)20-2)21-8-9-22-14(12)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/b13-10-.
What are the key properties of dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate?
dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate is sourced from PubChem (CID 101473324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).