4-isothiocyanatobutylsulfonylbenzene

C11H13NO2S2 — CID 155520145

IUPAC4-isothiocyanatobutylsulfonylbenzene
SMILESO=S(=O)(CCCCN=C=S)c1ccccc1
InChIInChI=1S/C11H13NO2S2/c13-16(14,9-5-4-8-12-10-15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyFHTVOSQBMMQGGA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.34
Rot. Bonds6

About 4-isothiocyanatobutylsulfonylbenzene

4-isothiocyanatobutylsulfonylbenzene (PubChem CID 155520145) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-isothiocyanatobutylsulfonylbenzene.

Molecular Properties

Compound Name4-isothiocyanatobutylsulfonylbenzene
PubChem CID155520145
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name4-isothiocyanatobutylsulfonylbenzene
SMILESO=S(=O)(CCCCN=C=S)c1ccccc1
InChIInChI=1S/C11H13NO2S2/c13-16(14,9-5-4-8-12-10-15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyFHTVOSQBMMQGGA-UHFFFAOYSA-N
XLogP2.34
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-isothiocyanatobutylsulfonylbenzene?
The IUPAC name of 4-isothiocyanatobutylsulfonylbenzene (CID 155520145) is 4-isothiocyanatobutylsulfonylbenzene.
What is the SMILES notation for 4-isothiocyanatobutylsulfonylbenzene?
The canonical SMILES for 4-isothiocyanatobutylsulfonylbenzene is O=S(=O)(CCCCN=C=S)c1ccccc1.
What is the InChIKey of 4-isothiocyanatobutylsulfonylbenzene?
The InChIKey is FHTVOSQBMMQGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c13-16(14,9-5-4-8-12-10-15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-isothiocyanatobutylsulfonylbenzene?
4-isothiocyanatobutylsulfonylbenzene has a molecular weight of 255.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutylsulfonylbenzene is sourced from PubChem (CID 155520145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).