3-(2-isothiocyanatophenyl)prop-2-enal

C10H7NOS — CID 85437249

IUPAC3-(2-isothiocyanatophenyl)prop-2-enal
SMILESO=CC=Cc1ccccc1N=C=S
InChIInChI=1S/C10H7NOS/c12-7-3-5-9-4-1-2-6-10(9)11-8-13/h1-7H
InChIKeyMTXADZKTMUQBPZ-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.63
Rot. Bonds3

About 3-(2-isothiocyanatophenyl)prop-2-enal

3-(2-isothiocyanatophenyl)prop-2-enal (PubChem CID 85437249) has the molecular formula C10H7NOS and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-(2-isothiocyanatophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2-isothiocyanatophenyl)prop-2-enal
PubChem CID85437249
Molecular FormulaC10H7NOS
Molecular Weight189.24 g/mol
Exact Mass189.02
IUPAC Name3-(2-isothiocyanatophenyl)prop-2-enal
SMILESO=CC=Cc1ccccc1N=C=S
InChIInChI=1S/C10H7NOS/c12-7-3-5-9-4-1-2-6-10(9)11-8-13/h1-7H
InChIKeyMTXADZKTMUQBPZ-UHFFFAOYSA-N
XLogP2.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isothiocyanatophenyl)prop-2-enal?
The IUPAC name of 3-(2-isothiocyanatophenyl)prop-2-enal (CID 85437249) is 3-(2-isothiocyanatophenyl)prop-2-enal.
What is the SMILES notation for 3-(2-isothiocyanatophenyl)prop-2-enal?
The canonical SMILES for 3-(2-isothiocyanatophenyl)prop-2-enal is O=CC=Cc1ccccc1N=C=S.
What is the InChIKey of 3-(2-isothiocyanatophenyl)prop-2-enal?
The InChIKey is MTXADZKTMUQBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS/c12-7-3-5-9-4-1-2-6-10(9)11-8-13/h1-7H.
What are the key properties of 3-(2-isothiocyanatophenyl)prop-2-enal?
3-(2-isothiocyanatophenyl)prop-2-enal has a molecular weight of 189.24 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isothiocyanatophenyl)prop-2-enal is sourced from PubChem (CID 85437249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).