5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde

C10H9FOS — CID 169455019

IUPAC5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde
SMILESO=Cc1cc(F)ccc1C=CCS
InChIInChI=1S/C10H9FOS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h1-4,6-7,13H,5H2
InChIKeyMTDUMNVMGQHSBQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.58
Rot. Bonds3

About 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde

5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde (PubChem CID 169455019) has the molecular formula C10H9FOS and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde
PubChem CID169455019
Molecular FormulaC10H9FOS
Molecular Weight196.25 g/mol
Exact Mass196.04
IUPAC Name5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde
SMILESO=Cc1cc(F)ccc1C=CCS
InChIInChI=1S/C10H9FOS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h1-4,6-7,13H,5H2
InChIKeyMTDUMNVMGQHSBQ-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(3-hydroxyprop-1-enyl)benzaldehyde
CID 169453203
3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol
CID 169456209
[4-fluoro-2-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455018
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde
CID 169455997
4-(5-fluoro-2-formylphenyl)but-3-enenitrile
CID 170799544
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455417
3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
CID 169455202
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
4-fluoro-2-methylbenzaldehyde
CID 2783217
2-(bromomethyl)-4-fluorobenzaldehyde
CID 98041715
[3-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455042

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde?
The IUPAC name of 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde (CID 169455019) is 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde.
What is the SMILES notation for 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde?
The canonical SMILES for 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde is O=Cc1cc(F)ccc1C=CCS.
What is the InChIKey of 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde?
The InChIKey is MTDUMNVMGQHSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FOS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h1-4,6-7,13H,5H2.
What are the key properties of 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde?
5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde has a molecular weight of 196.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde is sourced from PubChem (CID 169455019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).