3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol

C12H21N3S3 — CID 20502888

IUPAC3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol
SMILESSCCCc1nc(CCCS)nc(CCCS)n1
InChIInChI=1S/C12H21N3S3/c16-7-1-4-10-13-11(5-2-8-17)15-12(14-10)6-3-9-18/h16-18H,1-9H2
InChIKeyCYCGJUSYALQDQG-UHFFFAOYSA-N
MW303.52 g/mol
LogP2.46
Rot. Bonds9

About 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol

3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol (PubChem CID 20502888) has the molecular formula C12H21N3S3 and a molecular weight of 303.52 g/mol. Its IUPAC name is 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol
PubChem CID20502888
Molecular FormulaC12H21N3S3
Molecular Weight303.52 g/mol
Exact Mass303.09
IUPAC Name3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol
SMILESSCCCc1nc(CCCS)nc(CCCS)n1
InChIInChI=1S/C12H21N3S3/c16-7-1-4-10-13-11(5-2-8-17)15-12(14-10)6-3-9-18/h16-18H,1-9H2
InChIKeyCYCGJUSYALQDQG-UHFFFAOYSA-N
XLogP2.46
TPSA38.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.52
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol?
The IUPAC name of 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol (CID 20502888) is 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol.
What is the SMILES notation for 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol?
The canonical SMILES for 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol is SCCCc1nc(CCCS)nc(CCCS)n1.
What is the InChIKey of 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol?
The InChIKey is CYCGJUSYALQDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S3/c16-7-1-4-10-13-11(5-2-8-17)15-12(14-10)6-3-9-18/h16-18H,1-9H2.
What are the key properties of 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol?
3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol has a molecular weight of 303.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(3-sulfanylpropyl)-1,3,5-triazin-2-yl]propane-1-thiol is sourced from PubChem (CID 20502888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).