2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile

C7H11NS3 — CID 102282820

IUPAC2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
SMILESCCSC(=S)SC(C)(C)C#N
InChIInChI=1S/C7H11NS3/c1-4-10-6(9)11-7(2,3)5-8/h4H2,1-3H3
InChIKeyAISZNMCRXZWVAT-UHFFFAOYSA-N
MW205.37 g/mol
LogP3.06
Rot. Bonds2

About 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile

2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile (PubChem CID 102282820) has the molecular formula C7H11NS3 and a molecular weight of 205.37 g/mol. Its IUPAC name is 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
PubChem CID102282820
Molecular FormulaC7H11NS3
Molecular Weight205.37 g/mol
Exact Mass205.01
IUPAC Name2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
SMILESCCSC(=S)SC(C)(C)C#N
InChIInChI=1S/C7H11NS3/c1-4-10-6(9)11-7(2,3)5-8/h4H2,1-3H3
InChIKeyAISZNMCRXZWVAT-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The IUPAC name of 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile (CID 102282820) is 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The canonical SMILES for 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile is CCSC(=S)SC(C)(C)C#N.
What is the InChIKey of 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The InChIKey is AISZNMCRXZWVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS3/c1-4-10-6(9)11-7(2,3)5-8/h4H2,1-3H3.
What are the key properties of 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile has a molecular weight of 205.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 102282820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).