2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene

C12H17FOS — CID 70996684

IUPAC2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(CSC(C)(C)C)c1
InChIInChI=1S/C12H17FOS/c1-12(2,3)15-8-9-7-10(14-4)5-6-11(9)13/h5-7H,8H2,1-4H3
InChIKeyAZOSKOHJWOZVMK-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.87
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene

2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene (PubChem CID 70996684) has the molecular formula C12H17FOS and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene
PubChem CID70996684
Molecular FormulaC12H17FOS
Molecular Weight228.33 g/mol
Exact Mass228.10
IUPAC Name2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(CSC(C)(C)C)c1
InChIInChI=1S/C12H17FOS/c1-12(2,3)15-8-9-7-10(14-4)5-6-11(9)13/h5-7H,8H2,1-4H3
InChIKeyAZOSKOHJWOZVMK-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene (CID 70996684) is 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene is COc1ccc(F)c(CSC(C)(C)C)c1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene?
The InChIKey is AZOSKOHJWOZVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FOS/c1-12(2,3)15-8-9-7-10(14-4)5-6-11(9)13/h5-7H,8H2,1-4H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene?
2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene has a molecular weight of 228.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-1-fluoro-4-methoxybenzene is sourced from PubChem (CID 70996684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).