[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene

C11H11NOS2 — CID 134216299

IUPAC[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene
SMILESO=S(/C=C/CCN=C=S)c1ccccc1
InChIInChI=1S/C11H11NOS2/c13-15(9-5-4-8-12-10-14)11-6-2-1-3-7-11/h1-3,5-7,9H,4,8H2/b9-5+
InChIKeyKQIIWWSBYPTLNK-WEVVVXLNSA-N
MW237.35 g/mol
LogP2.80
Rot. Bonds5

About [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene

[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene (PubChem CID 134216299) has the molecular formula C11H11NOS2 and a molecular weight of 237.35 g/mol. Its IUPAC name is [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene.

Molecular Properties

Compound Name[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene
PubChem CID134216299
Molecular FormulaC11H11NOS2
Molecular Weight237.35 g/mol
Exact Mass237.03
IUPAC Name[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene
SMILESO=S(/C=C/CCN=C=S)c1ccccc1
InChIInChI=1S/C11H11NOS2/c13-15(9-5-4-8-12-10-14)11-6-2-1-3-7-11/h1-3,5-7,9H,4,8H2/b9-5+
InChIKeyKQIIWWSBYPTLNK-WEVVVXLNSA-N
XLogP2.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.80
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 vinyl sulphoxide
CID 88544
(S)-(+)-N,S-Dimethyl-S-phenylsulfoximine
CID 25037842
4-Isothiocyanatobutylsulfinylbenzene
CID 60149024
Methyl(methylimino)(phenyl)-lambda6-sulfanone
CID 519772
2-(Benzenesulfinyl)ethan-1-amine hydrochloride
CID 24195708
4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine
CID 73357242
R-(-)-N,S-Dimethyl-S-phenylsulfoximine
CID 25036640
N,N-dimethyl-2-(phenylsulfinyl)ethanamine
CID 778848
Acetonitrile, (phenylsulfinyl)-
CID 2825158
2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
CID 46837864
1-(4-Isothiocyanatobutylsulfinyl)-2-methylbenzene
CID 155510853
4-Isothiocyanatobutylsulfonylbenzene
CID 155520145

Frequently Asked Questions

What is the IUPAC name of [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene?
The IUPAC name of [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene (CID 134216299) is [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene.
What is the SMILES notation for [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene?
The canonical SMILES for [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene is O=S(/C=C/CCN=C=S)c1ccccc1.
What is the InChIKey of [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene?
The InChIKey is KQIIWWSBYPTLNK-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H11NOS2/c13-15(9-5-4-8-12-10-14)11-6-2-1-3-7-11/h1-3,5-7,9H,4,8H2/b9-5+.
What are the key properties of [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene?
[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene has a molecular weight of 237.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene is sourced from PubChem (CID 134216299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).