ethylsulfanyl(isocyanomethylsulfanyl)methanethione

C5H7NS3 — CID 123852078

IUPACethylsulfanyl(isocyanomethylsulfanyl)methanethione
SMILES[C-]#[N+]CSC(=S)SCC
InChIInChI=1S/C5H7NS3/c1-3-8-5(7)9-4-6-2/h3-4H2,1H3
InChIKeyLGBRDPYFXDGPGN-UHFFFAOYSA-N
MW177.32 g/mol
LogP2.63
Rot. Bonds2

About ethylsulfanyl(isocyanomethylsulfanyl)methanethione

ethylsulfanyl(isocyanomethylsulfanyl)methanethione (PubChem CID 123852078) has the molecular formula C5H7NS3 and a molecular weight of 177.32 g/mol. Its IUPAC name is ethylsulfanyl(isocyanomethylsulfanyl)methanethione.

Molecular Properties

Compound Nameethylsulfanyl(isocyanomethylsulfanyl)methanethione
PubChem CID123852078
Molecular FormulaC5H7NS3
Molecular Weight177.32 g/mol
Exact Mass176.97
IUPAC Nameethylsulfanyl(isocyanomethylsulfanyl)methanethione
SMILES[C-]#[N+]CSC(=S)SCC
InChIInChI=1S/C5H7NS3/c1-3-8-5(7)9-4-6-2/h3-4H2,1H3
InChIKeyLGBRDPYFXDGPGN-UHFFFAOYSA-N
XLogP2.63
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl(isocyanomethylsulfanyl)methanethione?
The IUPAC name of ethylsulfanyl(isocyanomethylsulfanyl)methanethione (CID 123852078) is ethylsulfanyl(isocyanomethylsulfanyl)methanethione.
What is the SMILES notation for ethylsulfanyl(isocyanomethylsulfanyl)methanethione?
The canonical SMILES for ethylsulfanyl(isocyanomethylsulfanyl)methanethione is [C-]#[N+]CSC(=S)SCC.
What is the InChIKey of ethylsulfanyl(isocyanomethylsulfanyl)methanethione?
The InChIKey is LGBRDPYFXDGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS3/c1-3-8-5(7)9-4-6-2/h3-4H2,1H3.
What are the key properties of ethylsulfanyl(isocyanomethylsulfanyl)methanethione?
ethylsulfanyl(isocyanomethylsulfanyl)methanethione has a molecular weight of 177.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl(isocyanomethylsulfanyl)methanethione is sourced from PubChem (CID 123852078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).