2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline

C12H12FNOS — CID 79141898

IUPAC2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc(CSc2ccc(N)c(F)c2)o1
InChIInChI=1S/C12H12FNOS/c1-8-2-3-9(15-8)7-16-10-4-5-12(14)11(13)6-10/h2-6H,7,14H2,1H3
InChIKeyQWQIKEHWSIHYIS-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.60
Rot. Bonds3

About 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline

2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline (PubChem CID 79141898) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
PubChem CID79141898
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc(CSc2ccc(N)c(F)c2)o1
InChIInChI=1S/C12H12FNOS/c1-8-2-3-9(15-8)7-16-10-4-5-12(14)11(13)6-10/h2-6H,7,14H2,1H3
InChIKeyQWQIKEHWSIHYIS-UHFFFAOYSA-N
XLogP3.60
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.60
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-(4-amino-3-fluorophenyl)sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 79130470
2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79140937
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828
2-fluoro-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 79141636
5-[(4-amino-3-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carbohydrazide
CID 79141754
4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
CID 82918266
4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 79141378
2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881469
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline
CID 80606237
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
4-(2-aminopropylsulfanyl)-2-fluoroaniline
CID 102689536
4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79140875

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline (CID 79141898) is 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline is Cc1ccc(CSc2ccc(N)c(F)c2)o1.
What is the InChIKey of 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The InChIKey is QWQIKEHWSIHYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c1-8-2-3-9(15-8)7-16-10-4-5-12(14)11(13)6-10/h2-6H,7,14H2,1H3.
What are the key properties of 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline has a molecular weight of 237.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79141898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).