3-fluoro-5-pentylsulfanylbenzaldehyde

C12H15FOS — CID 107761147

IUPAC3-fluoro-5-pentylsulfanylbenzaldehyde
SMILESCCCCCSc1cc(F)cc(C=O)c1
InChIInChI=1S/C12H15FOS/c1-2-3-4-5-15-12-7-10(9-14)6-11(13)8-12/h6-9H,2-5H2,1H3
InChIKeyIXNBOTNJNJCLRO-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.92
Rot. Bonds6

About 3-fluoro-5-pentylsulfanylbenzaldehyde

3-fluoro-5-pentylsulfanylbenzaldehyde (PubChem CID 107761147) has the molecular formula C12H15FOS and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-fluoro-5-pentylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-pentylsulfanylbenzaldehyde
PubChem CID107761147
Molecular FormulaC12H15FOS
Molecular Weight226.32 g/mol
Exact Mass226.08
IUPAC Name3-fluoro-5-pentylsulfanylbenzaldehyde
SMILESCCCCCSc1cc(F)cc(C=O)c1
InChIInChI=1S/C12H15FOS/c1-2-3-4-5-15-12-7-10(9-14)6-11(13)8-12/h6-9H,2-5H2,1H3
InChIKeyIXNBOTNJNJCLRO-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-heptylsulfanylbenzaldehyde
CID 66355979
3-decylsulfanylbenzaldehyde
CID 66356420
4-dodecylsulfanylbenzaldehyde
CID 54048765
3-fluoro-5-propan-2-ylsulfanylbenzaldehyde
CID 106533633
1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
1-methyl-3,5-bis(pentadecylsulfanyl)benzene
CID 91407117
3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde
CID 87647568
1-ethyl-3,5-bis(hexadecylsulfanyl)benzene
CID 69411388
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
1-butyl-3,5-bis(tridecylsulfanyl)benzene
CID 91029147
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-pentylsulfanylbenzaldehyde?
The IUPAC name of 3-fluoro-5-pentylsulfanylbenzaldehyde (CID 107761147) is 3-fluoro-5-pentylsulfanylbenzaldehyde.
What is the SMILES notation for 3-fluoro-5-pentylsulfanylbenzaldehyde?
The canonical SMILES for 3-fluoro-5-pentylsulfanylbenzaldehyde is CCCCCSc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-pentylsulfanylbenzaldehyde?
The InChIKey is IXNBOTNJNJCLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS/c1-2-3-4-5-15-12-7-10(9-14)6-11(13)8-12/h6-9H,2-5H2,1H3.
What are the key properties of 3-fluoro-5-pentylsulfanylbenzaldehyde?
3-fluoro-5-pentylsulfanylbenzaldehyde has a molecular weight of 226.32 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-pentylsulfanylbenzaldehyde is sourced from PubChem (CID 107761147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).