2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline

C11H9ClFNS2 — CID 79143946

IUPAC2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1ccc(Cl)s1
InChIInChI=1S/C11H9ClFNS2/c12-11-4-2-8(16-11)6-15-10-5-7(13)1-3-9(10)14/h1-5H,6,14H2
InChIKeyPCTQNZVQUCKENP-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.42
Rot. Bonds3

About 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79143946) has the molecular formula C11H9ClFNS2 and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline
PubChem CID79143946
Molecular FormulaC11H9ClFNS2
Molecular Weight273.79 g/mol
Exact Mass272.98
IUPAC Name2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1ccc(Cl)s1
InChIInChI=1S/C11H9ClFNS2/c12-11-4-2-8(16-11)6-15-10-5-7(13)1-3-9(10)14/h1-5H,6,14H2
InChIKeyPCTQNZVQUCKENP-UHFFFAOYSA-N
XLogP4.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.42
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

2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline
CID 79765661
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline
CID 79141954
2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
CID 79147819
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 79147621
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
2-(2-amino-4-fluorophenyl)sulfanyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 43304154
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713
2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345258
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
CID 79128335
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline (CID 79143946) is 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline is Nc1ccc(F)cc1SCc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is PCTQNZVQUCKENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNS2/c12-11-4-2-8(16-11)6-15-10-5-7(13)1-3-9(10)14/h1-5H,6,14H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline?
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 273.79 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79143946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).