methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate

C14H19NO3S — CID 64615419

IUPACmethyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
SMILESCCNC1c2ccccc2OCC1SCC(=O)OC
InChIInChI=1S/C14H19NO3S/c1-3-15-14-10-6-4-5-7-11(10)18-8-12(14)19-9-13(16)17-2/h4-7,12,14-15H,3,8-9H2,1-2H3
InChIKeyLEUGIWMDPUJHSF-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate

methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate (PubChem CID 64615419) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
PubChem CID64615419
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
SMILESCCNC1c2ccccc2OCC1SCC(=O)OC
InChIInChI=1S/C14H19NO3S/c1-3-15-14-10-6-4-5-7-11(10)18-8-12(14)19-9-13(16)17-2/h4-7,12,14-15H,3,8-9H2,1-2H3
InChIKeyLEUGIWMDPUJHSF-UHFFFAOYSA-N
XLogP2.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine
CID 114272351
3-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]butan-2-ol
CID 107772473
ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
CID 64614174
N-ethyl-3-(3-methylbutan-2-ylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 107763378
3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 107763958
2-methyl-3-[[4-(propylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]propan-1-ol
CID 66102789
3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 64628268
N-ethyl-3-(2-methylpentoxy)-3,4-dihydro-2H-chromen-4-amine
CID 103283499
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
CID 79226651
N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 107758627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate (CID 64615419) is methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate is CCNC1c2ccccc2OCC1SCC(=O)OC.
What is the InChIKey of methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate?
The InChIKey is LEUGIWMDPUJHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-15-14-10-6-4-5-7-11(10)18-8-12(14)19-9-13(16)17-2/h4-7,12,14-15H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate?
methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate has a molecular weight of 281.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate is sourced from PubChem (CID 64615419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).