5-isothiocyanatopentylbenzene

C12H15NS — CID 3025718

IUPAC5-isothiocyanatopentylbenzene
SMILESS=C=NCCCCCc1ccccc1
InChIInChI=1S/C12H15NS/c14-11-13-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyXTHYKVRNGUYFOS-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.50
Rot. Bonds6

About 5-isothiocyanatopentylbenzene

5-isothiocyanatopentylbenzene (PubChem CID 3025718) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5-isothiocyanatopentylbenzene.

Molecular Properties

Compound Name5-isothiocyanatopentylbenzene
PubChem CID3025718
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5-isothiocyanatopentylbenzene
SMILESS=C=NCCCCCc1ccccc1
InChIInChI=1S/C12H15NS/c14-11-13-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyXTHYKVRNGUYFOS-UHFFFAOYSA-N
XLogP3.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 5-isothiocyanatopentylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenethyl Isothiocyanate
CID 16741
Benzyl Isothiocyanate
CID 2346
(4-Isothiocyanatobutyl)benzene
CID 124881
Phenethyl isocyanate
CID 160602
3-Phenylpropyl isothiocyanate
CID 75815
(1-Isothiocyanatoethyl)benzene
CID 20559
p-Fluorobenzyl isothiocyanate
CID 75963
6-Phenyl-2,3,4,5-tetrahydropyridine
CID 11829725
Phenylbutyl Isoselenocyanate
CID 25015746
1-(Isothiocyanatomethyl)-4-methylbenzene
CID 19409
3-Fluorobenzyl isothiocyanate
CID 2737275
2,2-Diphenylethyl isothiocyanate
CID 154904

Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanatopentylbenzene?
The IUPAC name of 5-isothiocyanatopentylbenzene (CID 3025718) is 5-isothiocyanatopentylbenzene.
What is the SMILES notation for 5-isothiocyanatopentylbenzene?
The canonical SMILES for 5-isothiocyanatopentylbenzene is S=C=NCCCCCc1ccccc1.
What is the InChIKey of 5-isothiocyanatopentylbenzene?
The InChIKey is XTHYKVRNGUYFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c14-11-13-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 5-isothiocyanatopentylbenzene?
5-isothiocyanatopentylbenzene has a molecular weight of 205.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanatopentylbenzene is sourced from PubChem (CID 3025718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).