4-butylsulfanyltriazolidine

C6H15N3S — CID 59986733

IUPAC4-butylsulfanyltriazolidine
SMILESCCCCSC1CNNN1
InChIInChI=1S/C6H15N3S/c1-2-3-4-10-6-5-7-9-8-6/h6-9H,2-5H2,1H3
InChIKeyCYDVOIFYYZUWEJ-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.46
Rot. Bonds4

About 4-butylsulfanyltriazolidine

4-butylsulfanyltriazolidine (PubChem CID 59986733) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 4-butylsulfanyltriazolidine.

Molecular Properties

Compound Name4-butylsulfanyltriazolidine
PubChem CID59986733
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name4-butylsulfanyltriazolidine
SMILESCCCCSC1CNNN1
InChIInChI=1S/C6H15N3S/c1-2-3-4-10-6-5-7-9-8-6/h6-9H,2-5H2,1H3
InChIKeyCYDVOIFYYZUWEJ-UHFFFAOYSA-N
XLogP0.46
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyltriazolidine?
The IUPAC name of 4-butylsulfanyltriazolidine (CID 59986733) is 4-butylsulfanyltriazolidine.
What is the SMILES notation for 4-butylsulfanyltriazolidine?
The canonical SMILES for 4-butylsulfanyltriazolidine is CCCCSC1CNNN1.
What is the InChIKey of 4-butylsulfanyltriazolidine?
The InChIKey is CYDVOIFYYZUWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-2-3-4-10-6-5-7-9-8-6/h6-9H,2-5H2,1H3.
What are the key properties of 4-butylsulfanyltriazolidine?
4-butylsulfanyltriazolidine has a molecular weight of 161.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyltriazolidine is sourced from PubChem (CID 59986733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).