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

C10H17N3O3S3 — CID 21337093

IUPAC1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CS)c(=O)n(CCCS)c(=O)n1CCCS
InChIInChI=1S/C10H17N3O3S3/c14-8-11(3-1-5-17)9(15)13(7-19)10(16)12(8)4-2-6-18/h17-19H,1-7H2
InChIKeyDSSZBKHMUDLQEA-UHFFFAOYSA-N
MW323.47 g/mol
LogP-0.30
Rot. Bonds7

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

1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 21337093) has the molecular formula C10H17N3O3S3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID21337093
Molecular FormulaC10H17N3O3S3
Molecular Weight323.47 g/mol
Exact Mass323.04
IUPAC Name1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CS)c(=O)n(CCCS)c(=O)n1CCCS
InChIInChI=1S/C10H17N3O3S3/c14-8-11(3-1-5-17)9(15)13(7-19)10(16)12(8)4-2-6-18/h17-19H,1-7H2
InChIKeyDSSZBKHMUDLQEA-UHFFFAOYSA-N
XLogP-0.30
TPSA66.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
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-Bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
CID 72716059
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-(3-Sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 19079993
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-sulfanylethyl)-1,3,5-triazinane-2,4-dione
CID 88863834
6-Methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione
CID 88863841

Frequently Asked Questions

What is the IUPAC name of 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 21337093) is 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CS)c(=O)n(CCCS)c(=O)n1CCCS.
What is the InChIKey of 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DSSZBKHMUDLQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S3/c14-8-11(3-1-5-17)9(15)13(7-19)10(16)12(8)4-2-6-18/h17-19H,1-7H2.
What are the key properties of 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 323.47 g/mol, XLogP of -0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 21337093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).