3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran

C40H65FS — CID 141453736

IUPAC3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran
SMILESCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)C=CC=C2CC3=CC(F)=CSC3=C21
InChIInChI=1S/C40H65FS/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-40(30-26-24-22-20-18-16-14-12-10-8-6-4-2)31-27-28-35-32-36-33-37(41)34-42-39(36)38(35)40/h27-28,31,33-34H,3-26,29-30,32H2,1-2H3
InChIKeyLPUBJXRHTRCHMV-UHFFFAOYSA-N
MW597.03 g/mol
LogP14.79
Rot. Bonds26

About 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran

3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran (PubChem CID 141453736) has the molecular formula C40H65FS and a molecular weight of 597.03 g/mol. Its IUPAC name is 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran.

Molecular Properties

Compound Name3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran
PubChem CID141453736
Molecular FormulaC40H65FS
Molecular Weight597.03 g/mol
Exact Mass596.48
IUPAC Name3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran
SMILESCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)C=CC=C2CC3=CC(F)=CSC3=C21
InChIInChI=1S/C40H65FS/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-40(30-26-24-22-20-18-16-14-12-10-8-6-4-2)31-27-28-35-32-36-33-37(41)34-42-39(36)38(35)40/h27-28,31,33-34H,3-26,29-30,32H2,1-2H3
InChIKeyLPUBJXRHTRCHMV-UHFFFAOYSA-N
XLogP14.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran with MolForge

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Related Compounds

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CID 166922161
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran?
The IUPAC name of 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran (CID 141453736) is 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran.
What is the SMILES notation for 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran?
The canonical SMILES for 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran is CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)C=CC=C2CC3=CC(F)=CSC3=C21.
What is the InChIKey of 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran?
The InChIKey is LPUBJXRHTRCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65FS/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-40(30-26-24-22-20-18-16-14-12-10-8-6-4-2)31-27-28-35-32-36-33-37(41)34-42-39(36)38(35)40/h27-28,31,33-34H,3-26,29-30,32H2,1-2H3.
What are the key properties of 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran?
3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran has a molecular weight of 597.03 g/mol, XLogP of 14.79, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-9,9-di(tetradecyl)-5H-indeno[1,2-b]thiopyran is sourced from PubChem (CID 141453736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).