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

C20H24OS — CID 86045639

IUPAC9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene
SMILESCOCC1(CSC(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H24OS/c1-19(2,3)22-14-20(13-21-4)17-11-7-5-9-15(17)16-10-6-8-12-18(16)20/h5-12H,13-14H2,1-4H3
InChIKeyMOZXZLWMQDQWLH-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.13
Rot. Bonds4

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

9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene (PubChem CID 86045639) has the molecular formula C20H24OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene.

Molecular Properties

Compound Name9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene
PubChem CID86045639
Molecular FormulaC20H24OS
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene
SMILESCOCC1(CSC(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H24OS/c1-19(2,3)22-14-20(13-21-4)17-11-7-5-9-15(17)16-10-6-8-12-18(16)20/h5-12H,13-14H2,1-4H3
InChIKeyMOZXZLWMQDQWLH-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene?
The IUPAC name of 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene (CID 86045639) is 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene.
What is the SMILES notation for 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene?
The canonical SMILES for 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene is COCC1(CSC(C)(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene?
The InChIKey is MOZXZLWMQDQWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS/c1-19(2,3)22-14-20(13-21-4)17-11-7-5-9-15(17)16-10-6-8-12-18(16)20/h5-12H,13-14H2,1-4H3.
What are the key properties of 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene?
9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene has a molecular weight of 312.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene is sourced from PubChem (CID 86045639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).