2-(4-isothiocyanatobutylsulfinyl)ethylbenzene

C13H17NOS2 — CID 71699310

IUPAC2-(4-isothiocyanatobutylsulfinyl)ethylbenzene
SMILESO=S(CCCCN=C=S)CCc1ccccc1
InChIInChI=1S/C13H17NOS2/c15-17(10-5-4-9-14-12-16)11-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2
InChIKeyJMNVEHVDJDBATJ-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.86
Rot. Bonds8

About 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene

2-(4-isothiocyanatobutylsulfinyl)ethylbenzene (PubChem CID 71699310) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene.

Molecular Properties

Compound Name2-(4-isothiocyanatobutylsulfinyl)ethylbenzene
PubChem CID71699310
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name2-(4-isothiocyanatobutylsulfinyl)ethylbenzene
SMILESO=S(CCCCN=C=S)CCc1ccccc1
InChIInChI=1S/C13H17NOS2/c15-17(10-5-4-9-14-12-16)11-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2
InChIKeyJMNVEHVDJDBATJ-UHFFFAOYSA-N
XLogP2.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.86
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 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene?
The IUPAC name of 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene (CID 71699310) is 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene.
What is the SMILES notation for 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene?
The canonical SMILES for 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene is O=S(CCCCN=C=S)CCc1ccccc1.
What is the InChIKey of 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene?
The InChIKey is JMNVEHVDJDBATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c15-17(10-5-4-9-14-12-16)11-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene?
2-(4-isothiocyanatobutylsulfinyl)ethylbenzene has a molecular weight of 267.42 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatobutylsulfinyl)ethylbenzene is sourced from PubChem (CID 71699310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).