5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one

C12H9Cl5N2O3S — CID 19106536

IUPAC5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1cc(C2=NNC(=O)SC2)ccc1OC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H9Cl5N2O3S/c1-21-9-4-6(7-5-23-10(20)19-18-7)2-3-8(9)22-12(16,17)11(13,14)15/h2-4H,5H2,1H3,(H,19,20)
InChIKeyWAQOVEOJJOTSGJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.74
Rot. Bonds4

About 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one

5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 19106536) has the molecular formula C12H9Cl5N2O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID19106536
Molecular FormulaC12H9Cl5N2O3S
Molecular Weight438.55 g/mol
Exact Mass435.88
IUPAC Name5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1cc(C2=NNC(=O)SC2)ccc1OC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H9Cl5N2O3S/c1-21-9-4-6(7-5-23-10(20)19-18-7)2-3-8(9)22-12(16,17)11(13,14)15/h2-4H,5H2,1H3,(H,19,20)
InChIKeyWAQOVEOJJOTSGJ-UHFFFAOYSA-N
XLogP4.74
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 19106536) is 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one is COc1cc(C2=NNC(=O)SC2)ccc1OC(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is WAQOVEOJJOTSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl5N2O3S/c1-21-9-4-6(7-5-23-10(20)19-18-7)2-3-8(9)22-12(16,17)11(13,14)15/h2-4H,5H2,1H3,(H,19,20).
What are the key properties of 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 438.55 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 19106536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).