5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline

C12H16FNOS — CID 107747628

IUPAC5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline
SMILESCc1cc(SC2CCOC2C)c(N)cc1F
InChIInChI=1S/C12H16FNOS/c1-7-5-12(10(14)6-9(7)13)16-11-3-4-15-8(11)2/h5-6,8,11H,3-4,14H2,1-2H3
InChIKeyIKGBUAPGSHWMLL-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.99
Rot. Bonds2

About 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline

5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline (PubChem CID 107747628) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline
PubChem CID107747628
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline
SMILESCc1cc(SC2CCOC2C)c(N)cc1F
InChIInChI=1S/C12H16FNOS/c1-7-5-12(10(14)6-9(7)13)16-11-3-4-15-8(11)2/h5-6,8,11H,3-4,14H2,1-2H3
InChIKeyIKGBUAPGSHWMLL-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline?
The IUPAC name of 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline (CID 107747628) is 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline?
The canonical SMILES for 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline is Cc1cc(SC2CCOC2C)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline?
The InChIKey is IKGBUAPGSHWMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-7-5-12(10(14)6-9(7)13)16-11-3-4-15-8(11)2/h5-6,8,11H,3-4,14H2,1-2H3.
What are the key properties of 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline?
5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline has a molecular weight of 241.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline is sourced from PubChem (CID 107747628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).