1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione

C12H21N3O3S3 — CID 88895546

IUPAC1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCSn1c(=O)n(CCCS)c(=O)n(CCCS)c1=O
InChIInChI=1S/C12H21N3O3S3/c1-2-9-21-15-11(17)13(5-3-7-19)10(16)14(12(15)18)6-4-8-20/h19-20H,2-9H2,1H3
InChIKeyKYRFCXVMKJMTEB-UHFFFAOYSA-N
MW351.52 g/mol
LogP0.72
Rot. Bonds9

About 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione

1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 88895546) has the molecular formula C12H21N3O3S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID88895546
Molecular FormulaC12H21N3O3S3
Molecular Weight351.52 g/mol
Exact Mass351.07
IUPAC Name1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCSn1c(=O)n(CCCS)c(=O)n(CCCS)c1=O
InChIInChI=1S/C12H21N3O3S3/c1-2-9-21-15-11(17)13(5-3-7-19)10(16)14(12(15)18)6-4-8-20/h19-20H,2-9H2,1H3
InChIKeyKYRFCXVMKJMTEB-UHFFFAOYSA-N
XLogP0.72
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 22556259
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-mercaptoethyl)-
CID 22556293
1,3,5-Tris[3-(trifluoro-lambda4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 170264444
Dimethyl 2-mercaptoethyl isocyanurate
CID 15414724
3-[2,4,6-Trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial
CID 18699107
1-(Sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 21337093
1,3,5-Tris(2-methyl-3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 54062342
1,3,5-Tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 59141586
1,3,5-Tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 59141603
6-Methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione
CID 88863841
1-Butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 89298028
1-Butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 90140941

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 88895546) is 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is CCCSn1c(=O)n(CCCS)c(=O)n(CCCS)c1=O.
What is the InChIKey of 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is KYRFCXVMKJMTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S3/c1-2-9-21-15-11(17)13(5-3-7-19)10(16)14(12(15)18)6-4-8-20/h19-20H,2-9H2,1H3.
What are the key properties of 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 351.52 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 88895546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).