3-Phenylpropyl isothiocyanate

C10H11NS — CID 75815

IUPAC3-isothiocyanatopropylbenzene
SMILESC1=CC=C(C=C1)CCCN=C=S
InChIInChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKeyGRUOGLPIAPZLHJ-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.90
Rot. Bonds4

About 3-Phenylpropyl isothiocyanate

3-Phenylpropyl isothiocyanate (PubChem CID 75815) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-isothiocyanatopropylbenzene.

Molecular Properties

Compound Name3-Phenylpropyl isothiocyanate
PubChem CID75815
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name3-isothiocyanatopropylbenzene
SMILESC1=CC=C(C=C1)CCCN=C=S
InChIInChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKeyGRUOGLPIAPZLHJ-UHFFFAOYSA-N
XLogP3.90
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity155

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.90
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'}

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Related Compounds

Phenethyl Isothiocyanate
CID 16741
Benzyl Isothiocyanate
CID 2346
Phenformin
CID 8249
N,N-Dimethylphenylethylamine
CID 25125
3-Phenylpropylamine
CID 16259
(4-Isothiocyanatobutyl)benzene
CID 124881
Phenethyl isocyanate
CID 160602
(1-Isothiocyanatoethyl)benzene
CID 20559
Benzenebutanamine
CID 83242
p-Fluorobenzyl isothiocyanate
CID 75963
5-Phenylpentyl isothiocyanate
CID 3025718
Phenylbutyl Isoselenocyanate
CID 25015746

Frequently Asked Questions

What is the IUPAC name of 3-Phenylpropyl isothiocyanate?
The IUPAC name of 3-Phenylpropyl isothiocyanate (CID 75815) is 3-isothiocyanatopropylbenzene.
What is the SMILES notation for 3-Phenylpropyl isothiocyanate?
The canonical SMILES for 3-Phenylpropyl isothiocyanate is C1=CC=C(C=C1)CCCN=C=S.
What is the InChIKey of 3-Phenylpropyl isothiocyanate?
The InChIKey is GRUOGLPIAPZLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-Phenylpropyl isothiocyanate?
3-Phenylpropyl isothiocyanate has a molecular weight of 177.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Phenylpropyl isothiocyanate is sourced from PubChem (CID 75815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).