4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol

C9H21NO2S — CID 106156471

IUPAC4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol
SMILESCOCC(CCO)NCCCSC
InChIInChI=1S/C9H21NO2S/c1-12-8-9(4-6-11)10-5-3-7-13-2/h9-11H,3-8H2,1-2H3
InChIKeyFCDCKQPCGNFLOD-UHFFFAOYSA-N
MW207.34 g/mol
LogP0.73
Rot. Bonds9

About 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol

4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol (PubChem CID 106156471) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol.

Molecular Properties

Compound Name4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol
PubChem CID106156471
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol
SMILESCOCC(CCO)NCCCSC
InChIInChI=1S/C9H21NO2S/c1-12-8-9(4-6-11)10-5-3-7-13-2/h9-11H,3-8H2,1-2H3
InChIKeyFCDCKQPCGNFLOD-UHFFFAOYSA-N
XLogP0.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 106180567
3-(3-ethoxypropylamino)-4-methoxybutan-1-ol
CID 106159789
1-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 43180595
4-methoxy-3-(2-propan-2-yloxyethylamino)butan-1-ol
CID 106159775
4-methoxy-3-(3-methylbut-3-enylamino)butan-1-ol
CID 106159692
2-(3-hydroxypropylamino)-3-methoxypropan-1-ol
CID 106190319
ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate
CID 106159795
3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol
CID 115723206
3-(2-ethylbutylamino)-4-methoxybutan-1-ol
CID 115756936
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-(propylamino)butan-1-ol
CID 104560529
2-[2-(1-methoxyhexan-2-ylamino)ethoxy]ethanol
CID 115707263
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-N-(2-methoxyethyl)acetamide
CID 106159877

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol?
The IUPAC name of 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol (CID 106156471) is 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol.
What is the SMILES notation for 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol?
The canonical SMILES for 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol is COCC(CCO)NCCCSC.
What is the InChIKey of 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol?
The InChIKey is FCDCKQPCGNFLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-12-8-9(4-6-11)10-5-3-7-13-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol?
4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol has a molecular weight of 207.34 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol is sourced from PubChem (CID 106156471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).