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

C6H9N3O3S — CID 142729362

IUPAC1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(S)Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H9N3O3S/c1-3(13)2-9-5(11)7-4(10)8-6(9)12/h3,13H,2H2,1H3,(H2,7,8,10,11,12)
InChIKeyOMHPETPNBIBSEK-UHFFFAOYSA-N
MW203.22 g/mol
LogP-1.46
Rot. Bonds2

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

1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 142729362) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID142729362
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC Name1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(S)Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H9N3O3S/c1-3(13)2-9-5(11)7-4(10)8-6(9)12/h3,13H,2H2,1H3,(H2,7,8,10,11,12)
InChIKeyOMHPETPNBIBSEK-UHFFFAOYSA-N
XLogP-1.46
TPSA87.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 142729362) is 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is CC(S)Cn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OMHPETPNBIBSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-3(13)2-9-5(11)7-4(10)8-6(9)12/h3,13H,2H2,1H3,(H2,7,8,10,11,12).
What are the key properties of 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 203.22 g/mol, XLogP of -1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 142729362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).