1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane

C10H16N2OS3 — CID 174847447

IUPAC1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane
SMILESO=S(CCCCN=C=S)CCCCN=C=S
InChIInChI=1S/C10H16N2OS3/c13-16(7-3-1-5-11-9-14)8-4-2-6-12-10-15/h1-8H2
InChIKeyXEVMDQJTMQODTM-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.50
Rot. Bonds10

About 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane

1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane (PubChem CID 174847447) has the molecular formula C10H16N2OS3 and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane.

Molecular Properties

Compound Name1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane
PubChem CID174847447
Molecular FormulaC10H16N2OS3
Molecular Weight276.45 g/mol
Exact Mass276.04
IUPAC Name1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane
SMILESO=S(CCCCN=C=S)CCCCN=C=S
InChIInChI=1S/C10H16N2OS3/c13-16(7-3-1-5-11-9-14)8-4-2-6-12-10-15/h1-8H2
InChIKeyXEVMDQJTMQODTM-UHFFFAOYSA-N
XLogP2.50
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane?
The IUPAC name of 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane (CID 174847447) is 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane.
What is the SMILES notation for 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane?
The canonical SMILES for 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane is O=S(CCCCN=C=S)CCCCN=C=S.
What is the InChIKey of 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane?
The InChIKey is XEVMDQJTMQODTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS3/c13-16(7-3-1-5-11-9-14)8-4-2-6-12-10-15/h1-8H2.
What are the key properties of 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane?
1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane has a molecular weight of 276.45 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane is sourced from PubChem (CID 174847447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).