6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde

C14H12FNOS — CID 174910927

IUPAC6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
SMILESNCc1cccc(F)c1C1C(=S)C=CC=C1C=O
InChIInChI=1S/C14H12FNOS/c15-11-5-1-3-9(7-16)13(11)14-10(8-17)4-2-6-12(14)18/h1-6,8,14H,7,16H2
InChIKeyUBSLAXDQVSZXJZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.43
Rot. Bonds3

About 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde

6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 174910927) has the molecular formula C14H12FNOS and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
PubChem CID174910927
Molecular FormulaC14H12FNOS
Molecular Weight261.32 g/mol
Exact Mass261.06
IUPAC Name6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
SMILESNCc1cccc(F)c1C1C(=S)C=CC=C1C=O
InChIInChI=1S/C14H12FNOS/c15-11-5-1-3-9(7-16)13(11)14-10(8-17)4-2-6-12(14)18/h1-6,8,14H,7,16H2
InChIKeyUBSLAXDQVSZXJZ-UHFFFAOYSA-N
XLogP2.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde (CID 174910927) is 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde is NCc1cccc(F)c1C1C(=S)C=CC=C1C=O.
What is the InChIKey of 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is UBSLAXDQVSZXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS/c15-11-5-1-3-9(7-16)13(11)14-10(8-17)4-2-6-12(14)18/h1-6,8,14H,7,16H2.
What are the key properties of 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 261.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 174910927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).