butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane

C9H19N3S — CID 123563081

IUPACbutyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane
SMILESCCCCS(C)(C)n1cc(C)nn1
InChIInChI=1S/C9H19N3S/c1-5-6-7-13(3,4)12-8-9(2)10-11-12/h8H,5-7H2,1-4H3
InChIKeyJSRVQFMOBJQCRZ-UHFFFAOYSA-N
MW201.34 g/mol
LogP2.21
Rot. Bonds4

About butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane

butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane (PubChem CID 123563081) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane.

Molecular Properties

Compound Namebutyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane
PubChem CID123563081
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Namebutyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane
SMILESCCCCS(C)(C)n1cc(C)nn1
InChIInChI=1S/C9H19N3S/c1-5-6-7-13(3,4)12-8-9(2)10-11-12/h8H,5-7H2,1-4H3
InChIKeyJSRVQFMOBJQCRZ-UHFFFAOYSA-N
XLogP2.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane?
The IUPAC name of butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane (CID 123563081) is butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane.
What is the SMILES notation for butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane?
The canonical SMILES for butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane is CCCCS(C)(C)n1cc(C)nn1.
What is the InChIKey of butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane?
The InChIKey is JSRVQFMOBJQCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-5-6-7-13(3,4)12-8-9(2)10-11-12/h8H,5-7H2,1-4H3.
What are the key properties of butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane?
butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane has a molecular weight of 201.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-(4-methyltriazol-1-yl)-λ4-sulfane is sourced from PubChem (CID 123563081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).