2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile

C6H9NS3 — CID 23350146

IUPAC2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile
SMILESCC(C)SC(=S)SCC#N
InChIInChI=1S/C6H9NS3/c1-5(2)10-6(8)9-4-3-7/h5H,4H2,1-2H3
InChIKeyDHWNUIQXZSFYCT-UHFFFAOYSA-N
MW191.35 g/mol
LogP2.67
Rot. Bonds2

About 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile

2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile (PubChem CID 23350146) has the molecular formula C6H9NS3 and a molecular weight of 191.35 g/mol. Its IUPAC name is 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile.

Molecular Properties

Compound Name2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile
PubChem CID23350146
Molecular FormulaC6H9NS3
Molecular Weight191.35 g/mol
Exact Mass190.99
IUPAC Name2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile
SMILESCC(C)SC(=S)SCC#N
InChIInChI=1S/C6H9NS3/c1-5(2)10-6(8)9-4-3-7/h5H,4H2,1-2H3
InChIKeyDHWNUIQXZSFYCT-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.35
LogP ≤ 52.67
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-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile?
The IUPAC name of 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile (CID 23350146) is 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile.
What is the SMILES notation for 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile?
The canonical SMILES for 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile is CC(C)SC(=S)SCC#N.
What is the InChIKey of 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile?
The InChIKey is DHWNUIQXZSFYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS3/c1-5(2)10-6(8)9-4-3-7/h5H,4H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile?
2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile has a molecular weight of 191.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanylcarbothioylsulfanylacetonitrile is sourced from PubChem (CID 23350146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).