2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde

C14H12FNOS — CID 129079159

IUPAC2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde
SMILESNCc1c(F)cccc1Sc1ccccc1C=O
InChIInChI=1S/C14H12FNOS/c15-12-5-3-7-14(11(12)8-16)18-13-6-2-1-4-10(13)9-17/h1-7,9H,8,16H2
InChIKeyFJQDUWOTHIZZIP-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.25
Rot. Bonds4

About 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde

2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde (PubChem CID 129079159) has the molecular formula C14H12FNOS and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde
PubChem CID129079159
Molecular FormulaC14H12FNOS
Molecular Weight261.32 g/mol
Exact Mass261.06
IUPAC Name2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde
SMILESNCc1c(F)cccc1Sc1ccccc1C=O
InChIInChI=1S/C14H12FNOS/c15-12-5-3-7-14(11(12)8-16)18-13-6-2-1-4-10(13)9-17/h1-7,9H,8,16H2
InChIKeyFJQDUWOTHIZZIP-UHFFFAOYSA-N
XLogP3.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluoro-2-formyl-phenylsulfanyl)-N,N-dimethyl-benzamide
CID 19822425
N-(4-fluorobenzyl)-2-(methylthio)benzamide
CID 2592173
2,2'-Thiobis(benzamide)
CID 99686
2-(Phenylthio)benzamide
CID 2728632
2-(4-Fluorophenylthio)benzaldehyde
CID 63802010
5-Fluoro-2-(phenylthio)benzaldehyde
CID 63803867
2-(Phenylmethylthio)benzamide
CID 2818214
2-[(2-Fluorophenyl)sulfanyl]benzaldehyde
CID 818029
3-(Phenylsulfanyl)benzamide
CID 23497817
4-[4-(Trifluoromethyl)phenylthio]benzamide
CID 11220202
4-Fluoro-2-(methylthio)benzamide
CID 16753850
2-Benzylsulfanyl-4-fluorobenzaldehyde
CID 21757034

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde?
The IUPAC name of 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde (CID 129079159) is 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde is NCc1c(F)cccc1Sc1ccccc1C=O.
What is the InChIKey of 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde?
The InChIKey is FJQDUWOTHIZZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS/c15-12-5-3-7-14(11(12)8-16)18-13-6-2-1-4-10(13)9-17/h1-7,9H,8,16H2.
What are the key properties of 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde?
2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde has a molecular weight of 261.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 129079159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).