5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline

C12H16FNOS — CID 106494004

IUPAC5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline
SMILESCc1cc(SCC2CCCO2)c(N)cc1F
InChIInChI=1S/C12H16FNOS/c1-8-5-12(11(14)6-10(8)13)16-7-9-3-2-4-15-9/h5-6,9H,2-4,7,14H2,1H3
InChIKeyKZEDLYSOGWOIOY-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.99
Rot. Bonds3

About 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline

5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline (PubChem CID 106494004) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline
PubChem CID106494004
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline
SMILESCc1cc(SCC2CCCO2)c(N)cc1F
InChIInChI=1S/C12H16FNOS/c1-8-5-12(11(14)6-10(8)13)16-7-9-3-2-4-15-9/h5-6,9H,2-4,7,14H2,1H3
InChIKeyKZEDLYSOGWOIOY-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

5-Fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 134569818
2-(Oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134962
2-(Oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43251159
5-Fluoro-2-(oxolan-2-ylmethylsulfanyl)aniline
CID 43304376
5-Fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956363
2-(2-Propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline
CID 54957753
2-(2-Butoxyethylsulfanyl)-5-(trifluoromethyl)aniline
CID 61483395
5-Fluoro-2-(2-propan-2-yloxyethylsulfanyl)aniline
CID 61485045
5-Fluoro-2-(oxolan-3-ylmethylsulfanyl)aniline
CID 61557003
5-Fluoro-2-(oxan-4-ylmethylsulfanyl)aniline
CID 62386426
2-(Oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline
CID 63558577
3-Fluoro-4-(oxan-4-ylsulfanylmethyl)aniline
CID 64768883

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline (CID 106494004) is 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline is Cc1cc(SCC2CCCO2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline?
The InChIKey is KZEDLYSOGWOIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-8-5-12(11(14)6-10(8)13)16-7-9-3-2-4-15-9/h5-6,9H,2-4,7,14H2,1H3.
What are the key properties of 5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline?
5-fluoro-4-methyl-2-(oxolan-2-ylmethylsulfanyl)aniline has a molecular weight of 241.33 g/mol, XLogP of 2.99, 3 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-(oxolan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 106494004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).