2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane

C16H22F2S2 — CID 22461961

IUPAC2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane
SMILESCCCCCCC1(Cc2cccc(F)c2F)SCCS1
InChIInChI=1S/C16H22F2S2/c1-2-3-4-5-9-16(19-10-11-20-16)12-13-7-6-8-14(17)15(13)18/h6-8H,2-5,9-12H2,1H3
InChIKeyVNKXGYDWNRRHPD-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.65
Rot. Bonds7

About 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane

2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane (PubChem CID 22461961) has the molecular formula C16H22F2S2 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane
PubChem CID22461961
Molecular FormulaC16H22F2S2
Molecular Weight316.48 g/mol
Exact Mass316.11
IUPAC Name2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane
SMILESCCCCCCC1(Cc2cccc(F)c2F)SCCS1
InChIInChI=1S/C16H22F2S2/c1-2-3-4-5-9-16(19-10-11-20-16)12-13-7-6-8-14(17)15(13)18/h6-8H,2-5,9-12H2,1H3
InChIKeyVNKXGYDWNRRHPD-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane?
The IUPAC name of 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane (CID 22461961) is 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane?
The canonical SMILES for 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane is CCCCCCC1(Cc2cccc(F)c2F)SCCS1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane?
The InChIKey is VNKXGYDWNRRHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2S2/c1-2-3-4-5-9-16(19-10-11-20-16)12-13-7-6-8-14(17)15(13)18/h6-8H,2-5,9-12H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane?
2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane has a molecular weight of 316.48 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methyl]-2-hexyl-1,3-dithiolane is sourced from PubChem (CID 22461961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).