1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol

C13H29NO3S — CID 63967334

IUPAC1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
SMILESCCCCOCCOCC(O)CNCCCSC
InChIInChI=1S/C13H29NO3S/c1-3-4-7-16-8-9-17-12-13(15)11-14-6-5-10-18-2/h13-15H,3-12H2,1-2H3
InChIKeyDWWLEAWNRTZEQR-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.52
Rot. Bonds14

About 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol

1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol (PubChem CID 63967334) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
PubChem CID63967334
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
SMILESCCCCOCCOCC(O)CNCCCSC
InChIInChI=1S/C13H29NO3S/c1-3-4-7-16-8-9-17-12-13(15)11-14-6-5-10-18-2/h13-15H,3-12H2,1-2H3
InChIKeyDWWLEAWNRTZEQR-UHFFFAOYSA-N
XLogP1.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The IUPAC name of 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol (CID 63967334) is 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The canonical SMILES for 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol is CCCCOCCOCC(O)CNCCCSC.
What is the InChIKey of 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The InChIKey is DWWLEAWNRTZEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-3-4-7-16-8-9-17-12-13(15)11-14-6-5-10-18-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol has a molecular weight of 279.45 g/mol, XLogP of 1.52, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol is sourced from PubChem (CID 63967334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).