2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline

C9H12FNS2 — CID 175447106

IUPAC2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline
SMILESCSN(SC)c1ccc(C)cc1F
InChIInChI=1S/C9H12FNS2/c1-7-4-5-9(8(10)6-7)11(12-2)13-3/h4-6H,1-3H3
InChIKeyJAJRUNVOLZTNBX-UHFFFAOYSA-N
MW217.33 g/mol
LogP3.50
Rot. Bonds3

About 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline

2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline (PubChem CID 175447106) has the molecular formula C9H12FNS2 and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline
PubChem CID175447106
Molecular FormulaC9H12FNS2
Molecular Weight217.33 g/mol
Exact Mass217.04
IUPAC Name2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline
SMILESCSN(SC)c1ccc(C)cc1F
InChIInChI=1S/C9H12FNS2/c1-7-4-5-9(8(10)6-7)11(12-2)13-3/h4-6H,1-3H3
InChIKeyJAJRUNVOLZTNBX-UHFFFAOYSA-N
XLogP3.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline?
The IUPAC name of 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline (CID 175447106) is 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline.
What is the SMILES notation for 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline?
The canonical SMILES for 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline is CSN(SC)c1ccc(C)cc1F.
What is the InChIKey of 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline?
The InChIKey is JAJRUNVOLZTNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS2/c1-7-4-5-9(8(10)6-7)11(12-2)13-3/h4-6H,1-3H3.
What are the key properties of 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline?
2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline has a molecular weight of 217.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-N,N-bis(methylsulfanyl)aniline is sourced from PubChem (CID 175447106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).