6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one

C16H26O7S4 — CID 10742550

IUPAC6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one
SMILESCOCCOCOCC1(COCOCCOC)CSc2sc(=O)sc2SC1
InChIInChI=1S/C16H26O7S4/c1-18-3-5-20-11-22-7-16(8-23-12-21-6-4-19-2)9-24-13-14(25-10-16)27-15(17)26-13/h3-12H2,1-2H3
InChIKeyKVXRTPJACQPMKT-UHFFFAOYSA-N
MW458.65 g/mol
LogP2.63
Rot. Bonds14

About 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one

6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one (PubChem CID 10742550) has the molecular formula C16H26O7S4 and a molecular weight of 458.65 g/mol. Its IUPAC name is 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one.

Molecular Properties

Compound Name6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one
PubChem CID10742550
Molecular FormulaC16H26O7S4
Molecular Weight458.65 g/mol
Exact Mass458.06
IUPAC Name6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one
SMILESCOCCOCOCC1(COCOCCOC)CSc2sc(=O)sc2SC1
InChIInChI=1S/C16H26O7S4/c1-18-3-5-20-11-22-7-16(8-23-12-21-6-4-19-2)9-24-13-14(25-10-16)27-15(17)26-13/h3-12H2,1-2H3
InChIKeyKVXRTPJACQPMKT-UHFFFAOYSA-N
XLogP2.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one?
The IUPAC name of 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one (CID 10742550) is 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one.
What is the SMILES notation for 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one?
The canonical SMILES for 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one is COCCOCOCC1(COCOCCOC)CSc2sc(=O)sc2SC1.
What is the InChIKey of 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one?
The InChIKey is KVXRTPJACQPMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7S4/c1-18-3-5-20-11-22-7-16(8-23-12-21-6-4-19-2)9-24-13-14(25-10-16)27-15(17)26-13/h3-12H2,1-2H3.
What are the key properties of 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one?
6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one has a molecular weight of 458.65 g/mol, XLogP of 2.63, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one is sourced from PubChem (CID 10742550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).