3-phenylpropa-1,2-dienyl thiocyanate

C10H7NS — CID 10821101

IUPAC3-phenylpropa-1,2-dienyl thiocyanate
SMILESN#CSC=C=Cc1ccccc1
InChIInChI=1S/C10H7NS/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-8H
InChIKeyMFKLYLSMPBGSDY-UHFFFAOYSA-N
MW173.24 g/mol
LogP3.03
Rot. Bonds2

About 3-phenylpropa-1,2-dienyl thiocyanate

3-phenylpropa-1,2-dienyl thiocyanate (PubChem CID 10821101) has the molecular formula C10H7NS and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-phenylpropa-1,2-dienyl thiocyanate.

Molecular Properties

Compound Name3-phenylpropa-1,2-dienyl thiocyanate
PubChem CID10821101
Molecular FormulaC10H7NS
Molecular Weight173.24 g/mol
Exact Mass173.03
IUPAC Name3-phenylpropa-1,2-dienyl thiocyanate
SMILESN#CSC=C=Cc1ccccc1
InChIInChI=1S/C10H7NS/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-8H
InChIKeyMFKLYLSMPBGSDY-UHFFFAOYSA-N
XLogP3.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Benzyl mercaptan
CID 7509
Dibenzyl Disulfide
CID 9012
Benzyl Thiocyanate
CID 18170
Dibenzyl sulfide
CID 10867
Benzyl methyl disulfide
CID 12779
1-Phenylethanethiol
CID 141850
Cinnamonitrile
CID 1550846
Benzyl methyl sulfide
CID 13016
2-Phenylethanethiol
CID 78126
Trisulfide, bis(phenylmethyl)
CID 122842
Benzyl selenocyanate
CID 101450
1,4-Benzenedimethanethiol
CID 66043

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropa-1,2-dienyl thiocyanate?
The IUPAC name of 3-phenylpropa-1,2-dienyl thiocyanate (CID 10821101) is 3-phenylpropa-1,2-dienyl thiocyanate.
What is the SMILES notation for 3-phenylpropa-1,2-dienyl thiocyanate?
The canonical SMILES for 3-phenylpropa-1,2-dienyl thiocyanate is N#CSC=C=Cc1ccccc1.
What is the InChIKey of 3-phenylpropa-1,2-dienyl thiocyanate?
The InChIKey is MFKLYLSMPBGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-8H.
What are the key properties of 3-phenylpropa-1,2-dienyl thiocyanate?
3-phenylpropa-1,2-dienyl thiocyanate has a molecular weight of 173.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropa-1,2-dienyl thiocyanate is sourced from PubChem (CID 10821101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).