(5-tert-butylsulfanylthiophen-2-yl) thiocyanate

C9H11NS3 — CID 546583

IUPAC(5-tert-butylsulfanylthiophen-2-yl) thiocyanate
SMILESCC(C)(C)Sc1ccc(SC#N)s1
InChIInChI=1S/C9H11NS3/c1-9(2,3)13-8-5-4-7(12-8)11-6-10/h4-5H,1-3H3
InChIKeyMZDSEGDEENJFIK-UHFFFAOYSA-N
MW229.39 g/mol
LogP4.21
Rot. Bonds2

About (5-tert-butylsulfanylthiophen-2-yl) thiocyanate

(5-tert-butylsulfanylthiophen-2-yl) thiocyanate (PubChem CID 546583) has the molecular formula C9H11NS3 and a molecular weight of 229.39 g/mol. Its IUPAC name is (5-tert-butylsulfanylthiophen-2-yl) thiocyanate.

Molecular Properties

Compound Name(5-tert-butylsulfanylthiophen-2-yl) thiocyanate
PubChem CID546583
Molecular FormulaC9H11NS3
Molecular Weight229.39 g/mol
Exact Mass229.01
IUPAC Name(5-tert-butylsulfanylthiophen-2-yl) thiocyanate
SMILESCC(C)(C)Sc1ccc(SC#N)s1
InChIInChI=1S/C9H11NS3/c1-9(2,3)13-8-5-4-7(12-8)11-6-10/h4-5H,1-3H3
InChIKeyMZDSEGDEENJFIK-UHFFFAOYSA-N
XLogP4.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butylsulfanylthiophen-2-yl) thiocyanate?
The IUPAC name of (5-tert-butylsulfanylthiophen-2-yl) thiocyanate (CID 546583) is (5-tert-butylsulfanylthiophen-2-yl) thiocyanate.
What is the SMILES notation for (5-tert-butylsulfanylthiophen-2-yl) thiocyanate?
The canonical SMILES for (5-tert-butylsulfanylthiophen-2-yl) thiocyanate is CC(C)(C)Sc1ccc(SC#N)s1.
What is the InChIKey of (5-tert-butylsulfanylthiophen-2-yl) thiocyanate?
The InChIKey is MZDSEGDEENJFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS3/c1-9(2,3)13-8-5-4-7(12-8)11-6-10/h4-5H,1-3H3.
What are the key properties of (5-tert-butylsulfanylthiophen-2-yl) thiocyanate?
(5-tert-butylsulfanylthiophen-2-yl) thiocyanate has a molecular weight of 229.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butylsulfanylthiophen-2-yl) thiocyanate is sourced from PubChem (CID 546583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).