N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H23NO2S — CID 84588279

IUPACN-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESc1ccc2c(c1)SCCC2NCCOCC1CCCO1
InChIInChI=1S/C16H23NO2S/c1-2-6-16-14(5-1)15(7-11-20-16)17-8-10-18-12-13-4-3-9-19-13/h1-2,5-6,13,15,17H,3-4,7-12H2
InChIKeyFAJLAJSMCIZKJZ-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.01
Rot. Bonds6

About N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 84588279) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID84588279
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESc1ccc2c(c1)SCCC2NCCOCC1CCCO1
InChIInChI=1S/C16H23NO2S/c1-2-6-16-14(5-1)15(7-11-20-16)17-8-10-18-12-13-4-3-9-19-13/h1-2,5-6,13,15,17H,3-4,7-12H2
InChIKeyFAJLAJSMCIZKJZ-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.01
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

N-[2-(cyclopropylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103782741
(4S)-N-[2-[[(2S)-oxolan-2-yl]methoxy]ethyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
CID 97232117
N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112800989
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 54907300
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7577053
N-[(2-cyclopropylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 79883823
3-(oxolan-2-ylmethoxy)-N-(2-phenylethyl)propan-1-amine
CID 43182521
N-[3-(oxolan-2-ylmethoxy)propyl]-3-phenylpropan-1-amine
CID 43182561
N-[2-(oxolan-2-ylmethoxy)ethyl]thietan-3-amine
CID 155891671
2-(oxolan-2-ylmethoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 62572494
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
N-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43231634

Frequently Asked Questions

What is the IUPAC name of N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 84588279) is N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is c1ccc2c(c1)SCCC2NCCOCC1CCCO1.
What is the InChIKey of N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is FAJLAJSMCIZKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-6-16-14(5-1)15(7-11-20-16)17-8-10-18-12-13-4-3-9-19-13/h1-2,5-6,13,15,17H,3-4,7-12H2.
What are the key properties of N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 293.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 84588279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).