1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene

C12H16F2OS — CID 91655653

IUPAC1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene
SMILESCSc1cc(F)c(OCCC(C)C)c(F)c1
InChIInChI=1S/C12H16F2OS/c1-8(2)4-5-15-12-10(13)6-9(16-3)7-11(12)14/h6-8H,4-5H2,1-3H3
InChIKeyNNKIMWDSPZOCFA-UHFFFAOYSA-N
MW246.32 g/mol
LogP4.11
Rot. Bonds5

About 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene

1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene (PubChem CID 91655653) has the molecular formula C12H16F2OS and a molecular weight of 246.32 g/mol. Its IUPAC name is 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene
PubChem CID91655653
Molecular FormulaC12H16F2OS
Molecular Weight246.32 g/mol
Exact Mass246.09
IUPAC Name1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene
SMILESCSc1cc(F)c(OCCC(C)C)c(F)c1
InChIInChI=1S/C12H16F2OS/c1-8(2)4-5-15-12-10(13)6-9(16-3)7-11(12)14/h6-8H,4-5H2,1-3H3
InChIKeyNNKIMWDSPZOCFA-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene 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 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene?
The IUPAC name of 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene (CID 91655653) is 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene.
What is the SMILES notation for 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene?
The canonical SMILES for 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene is CSc1cc(F)c(OCCC(C)C)c(F)c1.
What is the InChIKey of 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene?
The InChIKey is NNKIMWDSPZOCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2OS/c1-8(2)4-5-15-12-10(13)6-9(16-3)7-11(12)14/h6-8H,4-5H2,1-3H3.
What are the key properties of 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene?
1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene has a molecular weight of 246.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene is sourced from PubChem (CID 91655653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).