(E)-3-(2-thiocyanatophenyl)prop-2-enoic acid

C10H7NO2S — CID 131231760

IUPAC(E)-3-(2-thiocyanatophenyl)prop-2-enoic acid
SMILESN#CSc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C10H7NO2S/c11-7-14-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+
InChIKeyXJGACYPMPWSSRZ-AATRIKPKSA-N
MW205.24 g/mol
LogP2.36
Rot. Bonds3

About (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid

(E)-3-(2-thiocyanatophenyl)prop-2-enoic acid (PubChem CID 131231760) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-thiocyanatophenyl)prop-2-enoic acid
PubChem CID131231760
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name(E)-3-(2-thiocyanatophenyl)prop-2-enoic acid
SMILESN#CSc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C10H7NO2S/c11-7-14-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+
InChIKeyXJGACYPMPWSSRZ-AATRIKPKSA-N
XLogP2.36
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid (CID 131231760) is (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid is N#CSc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid?
The InChIKey is XJGACYPMPWSSRZ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H7NO2S/c11-7-14-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+.
What are the key properties of (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid?
(E)-3-(2-thiocyanatophenyl)prop-2-enoic acid has a molecular weight of 205.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-thiocyanatophenyl)prop-2-enoic acid is sourced from PubChem (CID 131231760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).