1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene

C13H12F3NO2S2 — CID 138677130

IUPAC1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene
SMILESCOc1cc(S(=O)C=CCCN=C=S)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO2S2/c1-19-11-6-10(13(14,15)16)7-12(8-11)21(18)5-3-2-4-17-9-20/h3,5-8H,2,4H2,1H3
InChIKeySJBREGUYJAAPOP-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.83
Rot. Bonds6

About 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene

1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene (PubChem CID 138677130) has the molecular formula C13H12F3NO2S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene
PubChem CID138677130
Molecular FormulaC13H12F3NO2S2
Molecular Weight335.37 g/mol
Exact Mass335.03
IUPAC Name1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene
SMILESCOc1cc(S(=O)C=CCCN=C=S)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO2S2/c1-19-11-6-10(13(14,15)16)7-12(8-11)21(18)5-3-2-4-17-9-20/h3,5-8H,2,4H2,1H3
InChIKeySJBREGUYJAAPOP-UHFFFAOYSA-N
XLogP3.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.83
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 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene (CID 138677130) is 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene is COc1cc(S(=O)C=CCCN=C=S)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene?
The InChIKey is SJBREGUYJAAPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S2/c1-19-11-6-10(13(14,15)16)7-12(8-11)21(18)5-3-2-4-17-9-20/h3,5-8H,2,4H2,1H3.
What are the key properties of 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene?
1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene has a molecular weight of 335.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene is sourced from PubChem (CID 138677130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).