2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline

C13H14ClNOS — CID 114001041

IUPAC2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
SMILESCc1occc1SCCNc1ccccc1Cl
InChIInChI=1S/C13H14ClNOS/c1-10-13(6-8-16-10)17-9-7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7,9H2,1H3
InChIKeyDZYOZMPYBMJEEC-UHFFFAOYSA-N
MW267.78 g/mol
LogP4.45
Rot. Bonds5

About 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline

2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline (PubChem CID 114001041) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
PubChem CID114001041
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
SMILESCc1occc1SCCNc1ccccc1Cl
InChIInChI=1S/C13H14ClNOS/c1-10-13(6-8-16-10)17-9-7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7,9H2,1H3
InChIKeyDZYOZMPYBMJEEC-UHFFFAOYSA-N
XLogP4.45
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
CID 107782529
2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
CID 107782525
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
CID 62581388
2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline
CID 63696087
2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]cyclohexan-1-amine
CID 114001035
2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
CID 63516616
2-chloro-N-[2-(2-methylphenyl)ethyl]aniline
CID 54796032
2-chloro-N-(2-cyclopentylsulfanylethyl)aniline
CID 63115728
2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline
CID 114252002
N-[[2-chloro-6-(2-methylfuran-3-yl)sulfanylphenyl]methyl]ethanamine
CID 107783297
[2-(2-chlorophenyl)-1-(2-methylfuran-3-yl)ethyl]hydrazine
CID 105269073

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The IUPAC name of 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline (CID 114001041) is 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline is Cc1occc1SCCNc1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The InChIKey is DZYOZMPYBMJEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS/c1-10-13(6-8-16-10)17-9-7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7,9H2,1H3.
What are the key properties of 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline has a molecular weight of 267.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline is sourced from PubChem (CID 114001041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).