4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine

C12H18N2OS — CID 90895419

IUPAC4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine
SMILESNCSCCC1(N)CCOc2ccccc21
InChIInChI=1S/C12H18N2OS/c13-9-16-8-6-12(14)5-7-15-11-4-2-1-3-10(11)12/h1-4H,5-9,13-14H2
InChIKeyWMCNTZGSFZEHAS-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.66
Rot. Bonds4

About 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine

4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine (PubChem CID 90895419) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine.

Molecular Properties

Compound Name4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine
PubChem CID90895419
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine
SMILESNCSCCC1(N)CCOc2ccccc21
InChIInChI=1S/C12H18N2OS/c13-9-16-8-6-12(14)5-7-15-11-4-2-1-3-10(11)12/h1-4H,5-9,13-14H2
InChIKeyWMCNTZGSFZEHAS-UHFFFAOYSA-N
XLogP1.66
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine?
The IUPAC name of 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine (CID 90895419) is 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine.
What is the SMILES notation for 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine?
The canonical SMILES for 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine is NCSCCC1(N)CCOc2ccccc21.
What is the InChIKey of 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine?
The InChIKey is WMCNTZGSFZEHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c13-9-16-8-6-12(14)5-7-15-11-4-2-1-3-10(11)12/h1-4H,5-9,13-14H2.
What are the key properties of 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine?
4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine has a molecular weight of 238.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine is sourced from PubChem (CID 90895419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).