N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine

C14H17NOS — CID 2994263

IUPACN-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine
SMILESCc1ccc(SCCNCc2ccco2)cc1
InChIInChI=1S/C14H17NOS/c1-12-4-6-14(7-5-12)17-10-8-15-11-13-3-2-9-16-13/h2-7,9,15H,8,10-11H2,1H3
InChIKeyQQUCTIVIJUJYPX-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.47
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine

N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine (PubChem CID 2994263) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine
PubChem CID2994263
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC NameN-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine
SMILESCc1ccc(SCCNCc2ccco2)cc1
InChIInChI=1S/C14H17NOS/c1-12-4-6-14(7-5-12)17-10-8-15-11-13-3-2-9-16-13/h2-7,9,15H,8,10-11H2,1H3
InChIKeyQQUCTIVIJUJYPX-UHFFFAOYSA-N
XLogP3.47
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine?
The IUPAC name of N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine (CID 2994263) is N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine is Cc1ccc(SCCNCc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine?
The InChIKey is QQUCTIVIJUJYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-12-4-6-14(7-5-12)17-10-8-15-11-13-3-2-9-16-13/h2-7,9,15H,8,10-11H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine?
N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine has a molecular weight of 247.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(4-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 2994263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).