2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane

C10H16N2S4 — CID 174875004

IUPAC2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane
SMILESCCC(CSSCC(CC)N=C=S)N=C=S
InChIInChI=1S/C10H16N2S4/c1-3-9(11-7-13)5-15-16-6-10(4-2)12-8-14/h9-10H,3-6H2,1-2H3
InChIKeyBGKABLHDRZTVGE-UHFFFAOYSA-N
MW292.52 g/mol
LogP4.13
Rot. Bonds9

About 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane

2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane (PubChem CID 174875004) has the molecular formula C10H16N2S4 and a molecular weight of 292.52 g/mol. Its IUPAC name is 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane.

Molecular Properties

Compound Name2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane
PubChem CID174875004
Molecular FormulaC10H16N2S4
Molecular Weight292.52 g/mol
Exact Mass292.02
IUPAC Name2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane
SMILESCCC(CSSCC(CC)N=C=S)N=C=S
InChIInChI=1S/C10H16N2S4/c1-3-9(11-7-13)5-15-16-6-10(4-2)12-8-14/h9-10H,3-6H2,1-2H3
InChIKeyBGKABLHDRZTVGE-UHFFFAOYSA-N
XLogP4.13
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane?
The IUPAC name of 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane (CID 174875004) is 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane.
What is the SMILES notation for 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane?
The canonical SMILES for 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane is CCC(CSSCC(CC)N=C=S)N=C=S.
What is the InChIKey of 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane?
The InChIKey is BGKABLHDRZTVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S4/c1-3-9(11-7-13)5-15-16-6-10(4-2)12-8-14/h9-10H,3-6H2,1-2H3.
What are the key properties of 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane?
2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane has a molecular weight of 292.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane is sourced from PubChem (CID 174875004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).