4-isothiocyanatobutylsulfanylbenzene

C11H13NS2 — CID 121218774

IUPAC4-isothiocyanatobutylsulfanylbenzene
SMILESS=C=NCCCCSc1ccccc1
InChIInChI=1S/C11H13NS2/c13-10-12-8-4-5-9-14-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyYEQIXYQMFJIFIR-UHFFFAOYSA-N
MW223.37 g/mol
LogP3.66
Rot. Bonds6

About 4-isothiocyanatobutylsulfanylbenzene

4-isothiocyanatobutylsulfanylbenzene (PubChem CID 121218774) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is 4-isothiocyanatobutylsulfanylbenzene.

Molecular Properties

Compound Name4-isothiocyanatobutylsulfanylbenzene
PubChem CID121218774
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Name4-isothiocyanatobutylsulfanylbenzene
SMILESS=C=NCCCCSc1ccccc1
InChIInChI=1S/C11H13NS2/c13-10-12-8-4-5-9-14-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyYEQIXYQMFJIFIR-UHFFFAOYSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 53.66
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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Related Compounds

Phenyl-2-aminoethyl sulfide
CID 37013
Phenylthiopropylamine
CID 150958
Ethanamine, 2-(phenylthio)-, hydrochloride
CID 37012
4-Isothiocyanatobutylsulfinylbenzene
CID 60149024
[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene
CID 134216299
N,N-dimethyl-4-phenylsulfanylbutan-1-amine
CID 12272159
[(4-Aminobutyl)sulfanyl]benzene
CID 14708924
5-(Phenylsulfanyl)pentan-1-amine
CID 15227684
Guanidine, (2-(phenylthio)ethyl)-
CID 39442
2-(Phenylsulfanyl)propan-1-amine
CID 21504222
4-Isothiocyanatobutylsulfanylmethylbenzene
CID 71699223
Allylamine, N,N-dimethyl-3-(phenylthio)-
CID 6434752

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatobutylsulfanylbenzene?
The IUPAC name of 4-isothiocyanatobutylsulfanylbenzene (CID 121218774) is 4-isothiocyanatobutylsulfanylbenzene.
What is the SMILES notation for 4-isothiocyanatobutylsulfanylbenzene?
The canonical SMILES for 4-isothiocyanatobutylsulfanylbenzene is S=C=NCCCCSc1ccccc1.
What is the InChIKey of 4-isothiocyanatobutylsulfanylbenzene?
The InChIKey is YEQIXYQMFJIFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c13-10-12-8-4-5-9-14-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-isothiocyanatobutylsulfanylbenzene?
4-isothiocyanatobutylsulfanylbenzene has a molecular weight of 223.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutylsulfanylbenzene is sourced from PubChem (CID 121218774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).