2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline

C13H11ClFNS — CID 2780046

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFNS/c14-10-4-3-5-11(15)9(10)8-17-13-7-2-1-6-12(13)16/h1-7H,8,16H2
InChIKeyPMXRPQWIDUSPTC-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.35
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline (PubChem CID 2780046) has the molecular formula C13H11ClFNS and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
PubChem CID2780046
Molecular FormulaC13H11ClFNS
Molecular Weight267.76 g/mol
Exact Mass267.03
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFNS/c14-10-4-3-5-11(15)9(10)8-17-13-7-2-1-6-12(13)16/h1-7H,8,16H2
InChIKeyPMXRPQWIDUSPTC-UHFFFAOYSA-N
XLogP4.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300706
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline
CID 55201347
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43301399
1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
CID 11341583
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
2-(2-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 61115408

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline (CID 2780046) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline is Nc1ccccc1SCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The InChIKey is PMXRPQWIDUSPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNS/c14-10-4-3-5-11(15)9(10)8-17-13-7-2-1-6-12(13)16/h1-7H,8,16H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline has a molecular weight of 267.76 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 2780046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).