2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile

C8H13NS3 — CID 23350142

IUPAC2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile
SMILESCCC(C)(C)SC(=S)SCC#N
InChIInChI=1S/C8H13NS3/c1-4-8(2,3)12-7(10)11-6-5-9/h4,6H2,1-3H3
InChIKeyJDXHHYFPPNUIED-UHFFFAOYSA-N
MW219.40 g/mol
LogP3.45
Rot. Bonds3

About 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile

2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile (PubChem CID 23350142) has the molecular formula C8H13NS3 and a molecular weight of 219.40 g/mol. Its IUPAC name is 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile
PubChem CID23350142
Molecular FormulaC8H13NS3
Molecular Weight219.40 g/mol
Exact Mass219.02
IUPAC Name2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile
SMILESCCC(C)(C)SC(=S)SCC#N
InChIInChI=1S/C8H13NS3/c1-4-8(2,3)12-7(10)11-6-5-9/h4,6H2,1-3H3
InChIKeyJDXHHYFPPNUIED-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.40
LogP ≤ 53.45
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-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile?
The IUPAC name of 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile (CID 23350142) is 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile?
The canonical SMILES for 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile is CCC(C)(C)SC(=S)SCC#N.
What is the InChIKey of 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile?
The InChIKey is JDXHHYFPPNUIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS3/c1-4-8(2,3)12-7(10)11-6-5-9/h4,6H2,1-3H3.
What are the key properties of 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile?
2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile has a molecular weight of 219.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile is sourced from PubChem (CID 23350142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).