2-propylsulfanylcarbothioylsulfanylacetonitrile

C6H9NS3 — CID 23350145

IUPAC2-propylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCCSC(=S)SCC#N
InChIInChI=1S/C6H9NS3/c1-2-4-9-6(8)10-5-3-7/h2,4-5H2,1H3
InChIKeyLEBUBELIPYUIOK-UHFFFAOYSA-N
MW191.35 g/mol
LogP2.67
Rot. Bonds3

About 2-propylsulfanylcarbothioylsulfanylacetonitrile

2-propylsulfanylcarbothioylsulfanylacetonitrile (PubChem CID 23350145) has the molecular formula C6H9NS3 and a molecular weight of 191.35 g/mol. Its IUPAC name is 2-propylsulfanylcarbothioylsulfanylacetonitrile.

Molecular Properties

Compound Name2-propylsulfanylcarbothioylsulfanylacetonitrile
PubChem CID23350145
Molecular FormulaC6H9NS3
Molecular Weight191.35 g/mol
Exact Mass190.99
IUPAC Name2-propylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCCSC(=S)SCC#N
InChIInChI=1S/C6H9NS3/c1-2-4-9-6(8)10-5-3-7/h2,4-5H2,1H3
InChIKeyLEBUBELIPYUIOK-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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-propylsulfanylcarbothioylsulfanylacetonitrile?
The IUPAC name of 2-propylsulfanylcarbothioylsulfanylacetonitrile (CID 23350145) is 2-propylsulfanylcarbothioylsulfanylacetonitrile.
What is the SMILES notation for 2-propylsulfanylcarbothioylsulfanylacetonitrile?
The canonical SMILES for 2-propylsulfanylcarbothioylsulfanylacetonitrile is CCCSC(=S)SCC#N.
What is the InChIKey of 2-propylsulfanylcarbothioylsulfanylacetonitrile?
The InChIKey is LEBUBELIPYUIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS3/c1-2-4-9-6(8)10-5-3-7/h2,4-5H2,1H3.
What are the key properties of 2-propylsulfanylcarbothioylsulfanylacetonitrile?
2-propylsulfanylcarbothioylsulfanylacetonitrile has a molecular weight of 191.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylcarbothioylsulfanylacetonitrile is sourced from PubChem (CID 23350145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).