[ethylsulfanyl(thiocyanato)methyl] thiocyanate

C5H6N2S3 — CID 134890857

IUPAC[ethylsulfanyl(thiocyanato)methyl] thiocyanate
SMILESCCSC(SC#N)SC#N
InChIInChI=1S/C5H6N2S3/c1-2-8-5(9-3-6)10-4-7/h5H,2H2,1H3
InChIKeyHHBRVXSBRYBJDP-UHFFFAOYSA-N
MW190.32 g/mol
LogP2.45
Rot. Bonds4

About [ethylsulfanyl(thiocyanato)methyl] thiocyanate

[ethylsulfanyl(thiocyanato)methyl] thiocyanate (PubChem CID 134890857) has the molecular formula C5H6N2S3 and a molecular weight of 190.32 g/mol. Its IUPAC name is [ethylsulfanyl(thiocyanato)methyl] thiocyanate.

Molecular Properties

Compound Name[ethylsulfanyl(thiocyanato)methyl] thiocyanate
PubChem CID134890857
Molecular FormulaC5H6N2S3
Molecular Weight190.32 g/mol
Exact Mass189.97
IUPAC Name[ethylsulfanyl(thiocyanato)methyl] thiocyanate
SMILESCCSC(SC#N)SC#N
InChIInChI=1S/C5H6N2S3/c1-2-8-5(9-3-6)10-4-7/h5H,2H2,1H3
InChIKeyHHBRVXSBRYBJDP-UHFFFAOYSA-N
XLogP2.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethylsulfanyl(thiocyanato)methyl] thiocyanate?
The IUPAC name of [ethylsulfanyl(thiocyanato)methyl] thiocyanate (CID 134890857) is [ethylsulfanyl(thiocyanato)methyl] thiocyanate.
What is the SMILES notation for [ethylsulfanyl(thiocyanato)methyl] thiocyanate?
The canonical SMILES for [ethylsulfanyl(thiocyanato)methyl] thiocyanate is CCSC(SC#N)SC#N.
What is the InChIKey of [ethylsulfanyl(thiocyanato)methyl] thiocyanate?
The InChIKey is HHBRVXSBRYBJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S3/c1-2-8-5(9-3-6)10-4-7/h5H,2H2,1H3.
What are the key properties of [ethylsulfanyl(thiocyanato)methyl] thiocyanate?
[ethylsulfanyl(thiocyanato)methyl] thiocyanate has a molecular weight of 190.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethylsulfanyl(thiocyanato)methyl] thiocyanate is sourced from PubChem (CID 134890857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).