2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile

C7H11NS3 — CID 23350149

IUPAC2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile
SMILESCC(C)CSC(=S)SCC#N
InChIInChI=1S/C7H11NS3/c1-6(2)5-11-7(9)10-4-3-8/h6H,4-5H2,1-2H3
InChIKeyGQVDLRRATVRFAB-UHFFFAOYSA-N
MW205.37 g/mol
LogP2.92
Rot. Bonds3

About 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile

2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile (PubChem CID 23350149) has the molecular formula C7H11NS3 and a molecular weight of 205.37 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile
PubChem CID23350149
Molecular FormulaC7H11NS3
Molecular Weight205.37 g/mol
Exact Mass205.01
IUPAC Name2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile
SMILESCC(C)CSC(=S)SCC#N
InChIInChI=1S/C7H11NS3/c1-6(2)5-11-7(9)10-4-3-8/h6H,4-5H2,1-2H3
InChIKeyGQVDLRRATVRFAB-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 52.92
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-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile?
The IUPAC name of 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile (CID 23350149) is 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile?
The canonical SMILES for 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile is CC(C)CSC(=S)SCC#N.
What is the InChIKey of 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile?
The InChIKey is GQVDLRRATVRFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS3/c1-6(2)5-11-7(9)10-4-3-8/h6H,4-5H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile?
2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile has a molecular weight of 205.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanylcarbothioylsulfanyl)acetonitrile is sourced from PubChem (CID 23350149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).