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

C13H19NO2S — CID 64625862

IUPAC3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOCCCSC1COc2ccccc2C1N
InChIInChI=1S/C13H19NO2S/c1-15-7-4-8-17-12-9-16-11-6-3-2-5-10(11)13(12)14/h2-3,5-6,12-13H,4,7-9,14H2,1H3
InChIKeyLNEWIVDATWQMAF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.22
Rot. Bonds5

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

3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 64625862) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID64625862
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOCCCSC1COc2ccccc2C1N
InChIInChI=1S/C13H19NO2S/c1-15-7-4-8-17-12-9-16-11-6-3-2-5-10(11)13(12)14/h2-3,5-6,12-13H,4,7-9,14H2,1H3
InChIKeyLNEWIVDATWQMAF-UHFFFAOYSA-N
XLogP2.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.22
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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Related Compounds

3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 64610350
3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 64628268
3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 64612507
ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
CID 64614174
3-[2-(2-methoxyethoxy)ethoxy]-3,4-dihydro-2H-chromen-4-amine
CID 104560707
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methoxybutan-1-amine
CID 79227067
3-N-(2-methoxyethyl)-3-N-propan-2-yl-3,4-dihydro-2H-chromene-3,4-diamine
CID 82965010
N-(4-methoxybutyl)-2,3-dihydro-1-benzofuran-3-amine
CID 115709754
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 104648344
3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine
CID 64648061
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405504

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine (CID 64625862) is 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine is COCCCSC1COc2ccccc2C1N.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is LNEWIVDATWQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-7-4-8-17-12-9-16-11-6-3-2-5-10(11)13(12)14/h2-3,5-6,12-13H,4,7-9,14H2,1H3.
What are the key properties of 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 253.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 64625862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).