1-butylsulfinyl-4-isothiocyanatobutane

C9H17NOS2 — CID 71699226

IUPAC1-butylsulfinyl-4-isothiocyanatobutane
SMILESCCCCS(=O)CCCCN=C=S
InChIInChI=1S/C9H17NOS2/c1-2-3-7-13(11)8-5-4-6-10-9-12/h2-8H2,1H3
InChIKeyWJYGVJJHEVMGBN-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.42
Rot. Bonds8

About 1-butylsulfinyl-4-isothiocyanatobutane

1-butylsulfinyl-4-isothiocyanatobutane (PubChem CID 71699226) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 1-butylsulfinyl-4-isothiocyanatobutane.

Molecular Properties

Compound Name1-butylsulfinyl-4-isothiocyanatobutane
PubChem CID71699226
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name1-butylsulfinyl-4-isothiocyanatobutane
SMILESCCCCS(=O)CCCCN=C=S
InChIInChI=1S/C9H17NOS2/c1-2-3-7-13(11)8-5-4-6-10-9-12/h2-8H2,1H3
InChIKeyWJYGVJJHEVMGBN-UHFFFAOYSA-N
XLogP2.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.42
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 1-butylsulfinyl-4-isothiocyanatobutane?
The IUPAC name of 1-butylsulfinyl-4-isothiocyanatobutane (CID 71699226) is 1-butylsulfinyl-4-isothiocyanatobutane.
What is the SMILES notation for 1-butylsulfinyl-4-isothiocyanatobutane?
The canonical SMILES for 1-butylsulfinyl-4-isothiocyanatobutane is CCCCS(=O)CCCCN=C=S.
What is the InChIKey of 1-butylsulfinyl-4-isothiocyanatobutane?
The InChIKey is WJYGVJJHEVMGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-2-3-7-13(11)8-5-4-6-10-9-12/h2-8H2,1H3.
What are the key properties of 1-butylsulfinyl-4-isothiocyanatobutane?
1-butylsulfinyl-4-isothiocyanatobutane has a molecular weight of 219.37 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfinyl-4-isothiocyanatobutane is sourced from PubChem (CID 71699226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).