2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde

C12H12ClFOS2 — CID 174299091

IUPAC2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde
SMILESO=CCc1cc(C2SCCCS2)c(Cl)cc1F
InChIInChI=1S/C12H12ClFOS2/c13-10-7-11(14)8(2-3-15)6-9(10)12-16-4-1-5-17-12/h3,6-7,12H,1-2,4-5H2
InChIKeyOJCKKVDNXAXROT-UHFFFAOYSA-N
MW290.81 g/mol
LogP4.09
Rot. Bonds3

About 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde

2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde (PubChem CID 174299091) has the molecular formula C12H12ClFOS2 and a molecular weight of 290.81 g/mol. Its IUPAC name is 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde
PubChem CID174299091
Molecular FormulaC12H12ClFOS2
Molecular Weight290.81 g/mol
Exact Mass290.00
IUPAC Name2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde
SMILESO=CCc1cc(C2SCCCS2)c(Cl)cc1F
InChIInChI=1S/C12H12ClFOS2/c13-10-7-11(14)8(2-3-15)6-9(10)12-16-4-1-5-17-12/h3,6-7,12H,1-2,4-5H2
InChIKeyOJCKKVDNXAXROT-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde?
The IUPAC name of 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde (CID 174299091) is 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde is O=CCc1cc(C2SCCCS2)c(Cl)cc1F.
What is the InChIKey of 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde?
The InChIKey is OJCKKVDNXAXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFOS2/c13-10-7-11(14)8(2-3-15)6-9(10)12-16-4-1-5-17-12/h3,6-7,12H,1-2,4-5H2.
What are the key properties of 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde?
2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde has a molecular weight of 290.81 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(1,3-dithian-2-yl)-2-fluorophenyl]acetaldehyde is sourced from PubChem (CID 174299091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).