dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate

C16H21NO8S2 — CID 11860885

IUPACdimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C16H21NO8S2/c1-17(2)11-7-5-10(6-8-11)12-13(15(18)24-3)26(20,21)9-27(22,23)14(12)16(19)25-4/h5-8,12-14H,9H2,1-4H3/t13-,14-/m0/s1
InChIKeyFGDWWVOFLSXSRT-KBPBESRZSA-N
MW419.48 g/mol
LogP-0.28
Rot. Bonds4

About dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate

dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate (PubChem CID 11860885) has the molecular formula C16H21NO8S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
PubChem CID11860885
Molecular FormulaC16H21NO8S2
Molecular Weight419.48 g/mol
Exact Mass419.07
IUPAC Namedimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C16H21NO8S2/c1-17(2)11-7-5-10(6-8-11)12-13(15(18)24-3)26(20,21)9-27(22,23)14(12)16(19)25-4/h5-8,12-14H,9H2,1-4H3/t13-,14-/m0/s1
InChIKeyFGDWWVOFLSXSRT-KBPBESRZSA-N
XLogP-0.28
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The IUPAC name of dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate (CID 11860885) is dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The canonical SMILES for dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate is COC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O.
What is the InChIKey of dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The InChIKey is FGDWWVOFLSXSRT-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO8S2/c1-17(2)11-7-5-10(6-8-11)12-13(15(18)24-3)26(20,21)9-27(22,23)14(12)16(19)25-4/h5-8,12-14H,9H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate has a molecular weight of 419.48 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate is sourced from PubChem (CID 11860885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).