1-(4-isothiocyanatobutylsulfinyl)ethylbenzene

C13H17NOS2 — CID 150724281

IUPAC1-(4-isothiocyanatobutylsulfinyl)ethylbenzene
SMILESCC(c1ccccc1)S(=O)CCCCN=C=S
InChIInChI=1S/C13H17NOS2/c1-12(13-7-3-2-4-8-13)17(15)10-6-5-9-14-11-16/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyJQMOFNRVGLSWJK-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.38
Rot. Bonds7

About 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene

1-(4-isothiocyanatobutylsulfinyl)ethylbenzene (PubChem CID 150724281) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene.

Molecular Properties

Compound Name1-(4-isothiocyanatobutylsulfinyl)ethylbenzene
PubChem CID150724281
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name1-(4-isothiocyanatobutylsulfinyl)ethylbenzene
SMILESCC(c1ccccc1)S(=O)CCCCN=C=S
InChIInChI=1S/C13H17NOS2/c1-12(13-7-3-2-4-8-13)17(15)10-6-5-9-14-11-16/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyJQMOFNRVGLSWJK-UHFFFAOYSA-N
XLogP3.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.38
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

1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
[(1R)-1-methylsulfinylethyl]benzene
CID 15685613
1-phenyl-4-(1-phenylethylsulfinylmethyl)benzene
CID 78853458
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
N-ethyl-3-methyl-2-pentylsulfinyl-1-phenylbutan-1-amine
CID 107758792
5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile
CID 96807947
10-isocyanato-1-phenyldecan-1-ol
CID 155127886
1-isothiocyanatoundecylbenzene
CID 118524912
[chloro(ethylsulfinyl)methyl]benzene
CID 24972167
methyl 6-[(S)-benzhydrylsulfinyl]hexanoate
CID 170567115
N,N-dimethyl-4-[1-(3-methylphenyl)ethylsulfinyl]butanamide
CID 75380074
(1-chloro-2-isothiocyanatopropyl)benzene
CID 12697698

Frequently Asked Questions

What is the IUPAC name of 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene?
The IUPAC name of 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene (CID 150724281) is 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene.
What is the SMILES notation for 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene?
The canonical SMILES for 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene is CC(c1ccccc1)S(=O)CCCCN=C=S.
What is the InChIKey of 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene?
The InChIKey is JQMOFNRVGLSWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-12(13-7-3-2-4-8-13)17(15)10-6-5-9-14-11-16/h2-4,7-8,12H,5-6,9-10H2,1H3.
What are the key properties of 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene?
1-(4-isothiocyanatobutylsulfinyl)ethylbenzene has a molecular weight of 267.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatobutylsulfinyl)ethylbenzene is sourced from PubChem (CID 150724281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).