isothiocyanatomethylsulfanylethane

C4H7NS2 — CID 11528348

IUPACisothiocyanatomethylsulfanylethane
SMILESCCSCN=C=S
InChIInChI=1S/C4H7NS2/c1-2-7-4-5-3-6/h2,4H2,1H3
InChIKeyOXDWOAPFYIUWEO-UHFFFAOYSA-N
MW133.24 g/mol
LogP1.80
Rot. Bonds3

About isothiocyanatomethylsulfanylethane

isothiocyanatomethylsulfanylethane (PubChem CID 11528348) has the molecular formula C4H7NS2 and a molecular weight of 133.24 g/mol. Its IUPAC name is isothiocyanatomethylsulfanylethane.

Molecular Properties

Compound Nameisothiocyanatomethylsulfanylethane
PubChem CID11528348
Molecular FormulaC4H7NS2
Molecular Weight133.24 g/mol
Exact Mass133.00
IUPAC Nameisothiocyanatomethylsulfanylethane
SMILESCCSCN=C=S
InChIInChI=1S/C4H7NS2/c1-2-7-4-5-3-6/h2,4H2,1H3
InChIKeyOXDWOAPFYIUWEO-UHFFFAOYSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isothiocyanatomethylsulfanylethane?
The IUPAC name of isothiocyanatomethylsulfanylethane (CID 11528348) is isothiocyanatomethylsulfanylethane.
What is the SMILES notation for isothiocyanatomethylsulfanylethane?
The canonical SMILES for isothiocyanatomethylsulfanylethane is CCSCN=C=S.
What is the InChIKey of isothiocyanatomethylsulfanylethane?
The InChIKey is OXDWOAPFYIUWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NS2/c1-2-7-4-5-3-6/h2,4H2,1H3.
What are the key properties of isothiocyanatomethylsulfanylethane?
isothiocyanatomethylsulfanylethane has a molecular weight of 133.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatomethylsulfanylethane is sourced from PubChem (CID 11528348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).