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

C9H13N3O3S — CID 70586112

IUPAC1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCSCCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O3S/c1-2-5-16-6-3-4-12-8(14)10-7(13)11-9(12)15/h2H,1,3-6H2,(H2,10,11,13,14,15)
InChIKeyYXAJVGQLVCVBNP-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.47
Rot. Bonds6

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

1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 70586112) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID70586112
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCSCCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O3S/c1-2-5-16-6-3-4-12-8(14)10-7(13)11-9(12)15/h2H,1,3-6H2,(H2,10,11,13,14,15)
InChIKeyYXAJVGQLVCVBNP-UHFFFAOYSA-N
XLogP-0.47
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 70586112) is 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is C=CCSCCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YXAJVGQLVCVBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-5-16-6-3-4-12-8(14)10-7(13)11-9(12)15/h2H,1,3-6H2,(H2,10,11,13,14,15).
What are the key properties of 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 243.29 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 70586112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).