2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline

C13H15NOS — CID 62495920

IUPAC2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline
SMILESNc1ccccc1CCSCc1ccco1
InChIInChI=1S/C13H15NOS/c14-13-6-2-1-4-11(13)7-9-16-10-12-5-3-8-15-12/h1-6,8H,7,9-10,14H2
InChIKeyBMBFUPDCROIBND-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.34
Rot. Bonds5

About 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline

2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline (PubChem CID 62495920) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline
PubChem CID62495920
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline
SMILESNc1ccccc1CCSCc1ccco1
InChIInChI=1S/C13H15NOS/c14-13-6-2-1-4-11(13)7-9-16-10-12-5-3-8-15-12/h1-6,8H,7,9-10,14H2
InChIKeyBMBFUPDCROIBND-UHFFFAOYSA-N
XLogP3.34
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenyl)methylsulfanylmethyl]furan
CID 78761613
4-(furan-2-ylmethylsulfanyl)butan-2-amine
CID 64611326
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CID 113457461
2-(3-methylsulfonylpropylsulfanylmethyl)furan
CID 71930272
2-(3-phenoxypropylsulfanylmethyl)furan
CID 78846523
2-[2-[cyclopropyl(furan-2-ylmethyl)amino]ethyl]aniline
CID 55079204
2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine
CID 43513854
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
CID 107352612
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-naphthalen-1-ylacetamide
CID 18113744
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methylbutan-2-amine
CID 62578853
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60690765
N-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentanamine
CID 60663449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline?
The IUPAC name of 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline (CID 62495920) is 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline?
The canonical SMILES for 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline is Nc1ccccc1CCSCc1ccco1.
What is the InChIKey of 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline?
The InChIKey is BMBFUPDCROIBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c14-13-6-2-1-4-11(13)7-9-16-10-12-5-3-8-15-12/h1-6,8H,7,9-10,14H2.
What are the key properties of 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline?
2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline has a molecular weight of 233.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 62495920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).