propan-2-yl 2,3,5-tricyanobenzenecarbodithioate

C13H9N3S2 — CID 87082481

IUPACpropan-2-yl 2,3,5-tricyanobenzenecarbodithioate
SMILESCC(C)SC(=S)c1cc(C#N)cc(C#N)c1C#N
InChIInChI=1S/C13H9N3S2/c1-8(2)18-13(17)11-4-9(5-14)3-10(6-15)12(11)7-16/h3-4,8H,1-2H3
InChIKeyVZYUCBYCJUZZEY-UHFFFAOYSA-N
MW271.37 g/mol
LogP3.12
Rot. Bonds2

About propan-2-yl 2,3,5-tricyanobenzenecarbodithioate

propan-2-yl 2,3,5-tricyanobenzenecarbodithioate (PubChem CID 87082481) has the molecular formula C13H9N3S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is propan-2-yl 2,3,5-tricyanobenzenecarbodithioate.

Molecular Properties

Compound Namepropan-2-yl 2,3,5-tricyanobenzenecarbodithioate
PubChem CID87082481
Molecular FormulaC13H9N3S2
Molecular Weight271.37 g/mol
Exact Mass271.02
IUPAC Namepropan-2-yl 2,3,5-tricyanobenzenecarbodithioate
SMILESCC(C)SC(=S)c1cc(C#N)cc(C#N)c1C#N
InChIInChI=1S/C13H9N3S2/c1-8(2)18-13(17)11-4-9(5-14)3-10(6-15)12(11)7-16/h3-4,8H,1-2H3
InChIKeyVZYUCBYCJUZZEY-UHFFFAOYSA-N
XLogP3.12
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3,5-tricyanobenzenecarbodithioate?
The IUPAC name of propan-2-yl 2,3,5-tricyanobenzenecarbodithioate (CID 87082481) is propan-2-yl 2,3,5-tricyanobenzenecarbodithioate.
What is the SMILES notation for propan-2-yl 2,3,5-tricyanobenzenecarbodithioate?
The canonical SMILES for propan-2-yl 2,3,5-tricyanobenzenecarbodithioate is CC(C)SC(=S)c1cc(C#N)cc(C#N)c1C#N.
What is the InChIKey of propan-2-yl 2,3,5-tricyanobenzenecarbodithioate?
The InChIKey is VZYUCBYCJUZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S2/c1-8(2)18-13(17)11-4-9(5-14)3-10(6-15)12(11)7-16/h3-4,8H,1-2H3.
What are the key properties of propan-2-yl 2,3,5-tricyanobenzenecarbodithioate?
propan-2-yl 2,3,5-tricyanobenzenecarbodithioate has a molecular weight of 271.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,5-tricyanobenzenecarbodithioate is sourced from PubChem (CID 87082481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).