3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine

C14H21NO2S — CID 64628268

IUPAC3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
SMILESCNC1c2ccccc2OCC1SCCCOC
InChIInChI=1S/C14H21NO2S/c1-15-14-11-6-3-4-7-12(11)17-10-13(14)18-9-5-8-16-2/h3-4,6-7,13-15H,5,8-10H2,1-2H3
InChIKeyWHPLZVXCIAKDHR-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.48
Rot. Bonds6

About 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine

3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 64628268) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID64628268
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
SMILESCNC1c2ccccc2OCC1SCCCOC
InChIInChI=1S/C14H21NO2S/c1-15-14-11-6-3-4-7-12(11)17-10-13(14)18-9-5-8-16-2/h3-4,6-7,13-15H,5,8-10H2,1-2H3
InChIKeyWHPLZVXCIAKDHR-UHFFFAOYSA-N
XLogP2.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine (CID 64628268) is 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine is CNC1c2ccccc2OCC1SCCCOC.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is WHPLZVXCIAKDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-15-14-11-6-3-4-7-12(11)17-10-13(14)18-9-5-8-16-2/h3-4,6-7,13-15H,5,8-10H2,1-2H3.
What are the key properties of 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine?
3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 267.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 64628268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).