2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde

C10H7FOS — CID 169486445

IUPAC2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
SMILESO=Cc1c(F)cccc1C#CCS
InChIInChI=1S/C10H7FOS/c11-10-5-1-3-8(4-2-6-13)9(10)7-12/h1,3,5,7,13H,6H2
InChIKeyPQGWCQDWCPXFAP-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.92
Rot. Bonds1

About 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde

2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde (PubChem CID 169486445) has the molecular formula C10H7FOS and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
PubChem CID169486445
Molecular FormulaC10H7FOS
Molecular Weight194.23 g/mol
Exact Mass194.02
IUPAC Name2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
SMILESO=Cc1c(F)cccc1C#CCS
InChIInChI=1S/C10H7FOS/c11-10-5-1-3-8(4-2-6-13)9(10)7-12/h1,3,5,7,13H,6H2
InChIKeyPQGWCQDWCPXFAP-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464205
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486139
3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol
CID 169486241
3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
CID 170465978
3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419
3-(2-bromophenyl)prop-2-yne-1-thiol
CID 169487572
2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486138
3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
CID 169486057
3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
CID 169486401
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
2-(difluoromethyl)-6-fluorobenzaldehyde
CID 84654806

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde?
The IUPAC name of 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde (CID 169486445) is 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde.
What is the SMILES notation for 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde?
The canonical SMILES for 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde is O=Cc1c(F)cccc1C#CCS.
What is the InChIKey of 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde?
The InChIKey is PQGWCQDWCPXFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FOS/c11-10-5-1-3-8(4-2-6-13)9(10)7-12/h1,3,5,7,13H,6H2.
What are the key properties of 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde?
2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde has a molecular weight of 194.23 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde is sourced from PubChem (CID 169486445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).