3-(4,6-difluorodibenzothiophen-3-yl)propanal

C15H10F2OS — CID 170032157

IUPAC3-(4,6-difluorodibenzothiophen-3-yl)propanal
SMILESO=CCCc1ccc2c(sc3c(F)cccc32)c1F
InChIInChI=1S/C15H10F2OS/c16-12-5-1-4-10-11-7-6-9(3-2-8-18)13(17)15(11)19-14(10)12/h1,4-8H,2-3H2
InChIKeyOMKTWOKEYVHGKE-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.46
Rot. Bonds3

About 3-(4,6-difluorodibenzothiophen-3-yl)propanal

3-(4,6-difluorodibenzothiophen-3-yl)propanal (PubChem CID 170032157) has the molecular formula C15H10F2OS and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-(4,6-difluorodibenzothiophen-3-yl)propanal.

Molecular Properties

Compound Name3-(4,6-difluorodibenzothiophen-3-yl)propanal
PubChem CID170032157
Molecular FormulaC15H10F2OS
Molecular Weight276.31 g/mol
Exact Mass276.04
IUPAC Name3-(4,6-difluorodibenzothiophen-3-yl)propanal
SMILESO=CCCc1ccc2c(sc3c(F)cccc32)c1F
InChIInChI=1S/C15H10F2OS/c16-12-5-1-4-10-11-7-6-9(3-2-8-18)13(17)15(11)19-14(10)12/h1,4-8H,2-3H2
InChIKeyOMKTWOKEYVHGKE-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-difluorodibenzothiophen-3-yl)propanal?
The IUPAC name of 3-(4,6-difluorodibenzothiophen-3-yl)propanal (CID 170032157) is 3-(4,6-difluorodibenzothiophen-3-yl)propanal.
What is the SMILES notation for 3-(4,6-difluorodibenzothiophen-3-yl)propanal?
The canonical SMILES for 3-(4,6-difluorodibenzothiophen-3-yl)propanal is O=CCCc1ccc2c(sc3c(F)cccc32)c1F.
What is the InChIKey of 3-(4,6-difluorodibenzothiophen-3-yl)propanal?
The InChIKey is OMKTWOKEYVHGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2OS/c16-12-5-1-4-10-11-7-6-9(3-2-8-18)13(17)15(11)19-14(10)12/h1,4-8H,2-3H2.
What are the key properties of 3-(4,6-difluorodibenzothiophen-3-yl)propanal?
3-(4,6-difluorodibenzothiophen-3-yl)propanal has a molecular weight of 276.31 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-difluorodibenzothiophen-3-yl)propanal is sourced from PubChem (CID 170032157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).