1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione

C22H31F10N3O6S2 — CID 164969041

IUPAC1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCO)c(=O)n(CCCSCCCO)c1=O
InChIInChI=1S/C22H31F10N3O6S2/c1-18(23,24)20(27,28)22(31,32)41-21(29,30)19(25,26)14-35-16(39)33(6-2-10-42-12-4-8-36)15(38)34(17(35)40)7-3-11-43-13-5-9-37/h36-37H,2-14H2,1H3
InChIKeyNLMMJMDJFUIIKE-UHFFFAOYSA-N
MW687.62 g/mol
LogP3.31
Rot. Bonds21

About 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 164969041) has the molecular formula C22H31F10N3O6S2 and a molecular weight of 687.62 g/mol. Its IUPAC name is 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID164969041
Molecular FormulaC22H31F10N3O6S2
Molecular Weight687.62 g/mol
Exact Mass687.15
IUPAC Name1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCO)c(=O)n(CCCSCCCO)c1=O
InChIInChI=1S/C22H31F10N3O6S2/c1-18(23,24)20(27,28)22(31,32)41-21(29,30)19(25,26)14-35-16(39)33(6-2-10-42-12-4-8-36)15(38)34(17(35)40)7-3-11-43-13-5-9-37/h36-37H,2-14H2,1H3
InChIKeyNLMMJMDJFUIIKE-UHFFFAOYSA-N
XLogP3.31
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.62
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione (CID 164969041) is 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione is CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCO)c(=O)n(CCCSCCCO)c1=O.
What is the InChIKey of 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NLMMJMDJFUIIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F10N3O6S2/c1-18(23,24)20(27,28)22(31,32)41-21(29,30)19(25,26)14-35-16(39)33(6-2-10-42-12-4-8-36)15(38)34(17(35)40)7-3-11-43-13-5-9-37/h36-37H,2-14H2,1H3.
What are the key properties of 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 687.62 g/mol, XLogP of 3.31, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(3-hydroxypropylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 164969041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).