1-(tert-butylsulfanylmethyl)-3-fluorobenzene

C11H15FS — CID 12779314

IUPAC1-(tert-butylsulfanylmethyl)-3-fluorobenzene
SMILESCC(C)(C)SCc1cccc(F)c1
InChIInChI=1S/C11H15FS/c1-11(2,3)13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3
InChIKeyJWHWFBYITOEOIE-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.86
Rot. Bonds2

About 1-(tert-butylsulfanylmethyl)-3-fluorobenzene

1-(tert-butylsulfanylmethyl)-3-fluorobenzene (PubChem CID 12779314) has the molecular formula C11H15FS and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-3-fluorobenzene
PubChem CID12779314
Molecular FormulaC11H15FS
Molecular Weight198.31 g/mol
Exact Mass198.09
IUPAC Name1-(tert-butylsulfanylmethyl)-3-fluorobenzene
SMILESCC(C)(C)SCc1cccc(F)c1
InChIInChI=1S/C11H15FS/c1-11(2,3)13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3
InChIKeyJWHWFBYITOEOIE-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-3-fluorobenzene?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-3-fluorobenzene (CID 12779314) is 1-(tert-butylsulfanylmethyl)-3-fluorobenzene.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-3-fluorobenzene?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-3-fluorobenzene is CC(C)(C)SCc1cccc(F)c1.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)-3-fluorobenzene?
The InChIKey is JWHWFBYITOEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FS/c1-11(2,3)13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 1-(tert-butylsulfanylmethyl)-3-fluorobenzene?
1-(tert-butylsulfanylmethyl)-3-fluorobenzene has a molecular weight of 198.31 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-3-fluorobenzene is sourced from PubChem (CID 12779314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).