5-isothiocyanato-1-benzothiophene

C9H5NS2 — CID 65476263

IUPAC5-isothiocyanato-1-benzothiophene
SMILESS=C=Nc1ccc2sccc2c1
InChIInChI=1S/C9H5NS2/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-5H
InChIKeyIATRVUQCVPDWIU-UHFFFAOYSA-N
MW191.28 g/mol
LogP3.64
Rot. Bonds1

About 5-isothiocyanato-1-benzothiophene

5-isothiocyanato-1-benzothiophene (PubChem CID 65476263) has the molecular formula C9H5NS2 and a molecular weight of 191.28 g/mol. Its IUPAC name is 5-isothiocyanato-1-benzothiophene.

Molecular Properties

Compound Name5-isothiocyanato-1-benzothiophene
PubChem CID65476263
Molecular FormulaC9H5NS2
Molecular Weight191.28 g/mol
Exact Mass190.99
IUPAC Name5-isothiocyanato-1-benzothiophene
SMILESS=C=Nc1ccc2sccc2c1
InChIInChI=1S/C9H5NS2/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-5H
InChIKeyIATRVUQCVPDWIU-UHFFFAOYSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-isocyanato-1-benzothiophene
CID 83914736
methyl N'-(1-benzothiophen-5-yl)carbamimidothioate
CID 76849240
5-bromo-1-benzothiophene
CID 2776578
1,2-dibromo-4-isothiocyanatobenzene
CID 26599102
5-(difluoromethoxy)-1-benzothiophene
CID 90740549
1-benzothiophen-5-yl formate
CID 170928528
1-benzothiophen-5-yl(oxo)azanium
CID 163853586
5-naphthalen-2-yl-1-benzothiophene
CID 101067943
1-benzothiophen-5-yl acetate
CID 15501124
5-butoxy-1-benzothiophene
CID 23058090
5-(ethoxymethyl)-1-benzothiophene
CID 102099380
(1R)-1-(1-benzothiophen-5-yl)propan-1-amine
CID 130635680

Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-1-benzothiophene?
The IUPAC name of 5-isothiocyanato-1-benzothiophene (CID 65476263) is 5-isothiocyanato-1-benzothiophene.
What is the SMILES notation for 5-isothiocyanato-1-benzothiophene?
The canonical SMILES for 5-isothiocyanato-1-benzothiophene is S=C=Nc1ccc2sccc2c1.
What is the InChIKey of 5-isothiocyanato-1-benzothiophene?
The InChIKey is IATRVUQCVPDWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NS2/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-5H.
What are the key properties of 5-isothiocyanato-1-benzothiophene?
5-isothiocyanato-1-benzothiophene has a molecular weight of 191.28 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-1-benzothiophene is sourced from PubChem (CID 65476263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).