2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane

C21H37NO2S — CID 142360497

IUPAC2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane
SMILESCC.CC(N)c1cccc(OCC2CC2)c1.SCCOCCC1CC1
InChIInChI=1S/C12H17NO.C7H14OS.C2H6/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10;9-6-5-8-4-3-7-1-2-7;1-2/h2-4,7,9-10H,5-6,8,13H2,1H3;7,9H,1-6H2;1-2H3
InChIKeyWAAOMTQWQJGUDA-UHFFFAOYSA-N
MW367.60 g/mol
LogP5.25
Rot. Bonds9

About 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane

2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane (PubChem CID 142360497) has the molecular formula C21H37NO2S and a molecular weight of 367.60 g/mol. Its IUPAC name is 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane.

Molecular Properties

Compound Name2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane
PubChem CID142360497
Molecular FormulaC21H37NO2S
Molecular Weight367.60 g/mol
Exact Mass367.25
IUPAC Name2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane
SMILESCC.CC(N)c1cccc(OCC2CC2)c1.SCCOCCC1CC1
InChIInChI=1S/C12H17NO.C7H14OS.C2H6/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10;9-6-5-8-4-3-7-1-2-7;1-2/h2-4,7,9-10H,5-6,8,13H2,1H3;7,9H,1-6H2;1-2H3
InChIKeyWAAOMTQWQJGUDA-UHFFFAOYSA-N
XLogP5.25
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol
CID 142360571
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
(1R)-1-[3-(cyclopropylmethoxymethoxy)phenyl]ethanamine
CID 106929329
(1R)-1-[3-(cyclopropylmethoxy)phenyl]propan-1-amine;hydrochloride
CID 70655533
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanamine
CID 106450340
2-[2-[3-[(1S)-1-aminoethyl]phenoxy]ethoxy]ethanol
CID 63367420
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001
1-[4-(cyclopropylmethoxy)phenyl]ethanamine;hydrochloride
CID 171689372
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen
CID 142399818
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane?
The IUPAC name of 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane (CID 142360497) is 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane.
What is the SMILES notation for 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane?
The canonical SMILES for 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane is CC.CC(N)c1cccc(OCC2CC2)c1.SCCOCCC1CC1.
What is the InChIKey of 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane?
The InChIKey is WAAOMTQWQJGUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C7H14OS.C2H6/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10;9-6-5-8-4-3-7-1-2-7;1-2/h2-4,7,9-10H,5-6,8,13H2,1H3;7,9H,1-6H2;1-2H3.
What are the key properties of 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane?
2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane has a molecular weight of 367.60 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane is sourced from PubChem (CID 142360497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).