9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene

C20H24OS — CID 86045634

IUPAC9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene
SMILESCCCCSCC1(COC)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H24OS/c1-3-4-13-22-15-20(14-21-2)18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12H,3-4,13-15H2,1-2H3
InChIKeyKLDNHYRGRLVKFN-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.13
Rot. Bonds7

About 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene

9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene (PubChem CID 86045634) has the molecular formula C20H24OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene.

Molecular Properties

Compound Name9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene
PubChem CID86045634
Molecular FormulaC20H24OS
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene
SMILESCCCCSCC1(COC)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H24OS/c1-3-4-13-22-15-20(14-21-2)18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12H,3-4,13-15H2,1-2H3
InChIKeyKLDNHYRGRLVKFN-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene?
The IUPAC name of 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene (CID 86045634) is 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene.
What is the SMILES notation for 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene?
The canonical SMILES for 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene is CCCCSCC1(COC)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene?
The InChIKey is KLDNHYRGRLVKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS/c1-3-4-13-22-15-20(14-21-2)18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12H,3-4,13-15H2,1-2H3.
What are the key properties of 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene?
9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene has a molecular weight of 312.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(butylsulfanylmethyl)-9-(methoxymethyl)fluorene is sourced from PubChem (CID 86045634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).