2-ethylsulfanylcarbothioylsulfanylacetonitrile

C5H7NS3 — CID 23350141

IUPAC2-ethylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCSC(=S)SCC#N
InChIInChI=1S/C5H7NS3/c1-2-8-5(7)9-4-3-6/h2,4H2,1H3
InChIKeySLBXYDLJAYPZBG-UHFFFAOYSA-N
MW177.32 g/mol
LogP2.28
Rot. Bonds2

About 2-ethylsulfanylcarbothioylsulfanylacetonitrile

2-ethylsulfanylcarbothioylsulfanylacetonitrile (PubChem CID 23350141) has the molecular formula C5H7NS3 and a molecular weight of 177.32 g/mol. Its IUPAC name is 2-ethylsulfanylcarbothioylsulfanylacetonitrile.

Molecular Properties

Compound Name2-ethylsulfanylcarbothioylsulfanylacetonitrile
PubChem CID23350141
Molecular FormulaC5H7NS3
Molecular Weight177.32 g/mol
Exact Mass176.97
IUPAC Name2-ethylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCSC(=S)SCC#N
InChIInChI=1S/C5H7NS3/c1-2-8-5(7)9-4-3-6/h2,4H2,1H3
InChIKeySLBXYDLJAYPZBG-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.32
LogP ≤ 52.28
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-ethylsulfanylcarbothioylsulfanylacetonitrile?
The IUPAC name of 2-ethylsulfanylcarbothioylsulfanylacetonitrile (CID 23350141) is 2-ethylsulfanylcarbothioylsulfanylacetonitrile.
What is the SMILES notation for 2-ethylsulfanylcarbothioylsulfanylacetonitrile?
The canonical SMILES for 2-ethylsulfanylcarbothioylsulfanylacetonitrile is CCSC(=S)SCC#N.
What is the InChIKey of 2-ethylsulfanylcarbothioylsulfanylacetonitrile?
The InChIKey is SLBXYDLJAYPZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS3/c1-2-8-5(7)9-4-3-6/h2,4H2,1H3.
What are the key properties of 2-ethylsulfanylcarbothioylsulfanylacetonitrile?
2-ethylsulfanylcarbothioylsulfanylacetonitrile has a molecular weight of 177.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcarbothioylsulfanylacetonitrile is sourced from PubChem (CID 23350141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).