1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol

C9H21NO2S — CID 106310213

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol
SMILESCCC(O)CNCCSCCCO
InChIInChI=1S/C9H21NO2S/c1-2-9(12)8-10-4-7-13-6-3-5-11/h9-12H,2-8H2,1H3
InChIKeyWXFFRHYDRVLYIF-UHFFFAOYSA-N
MW207.34 g/mol
LogP0.46
Rot. Bonds9

About 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol

1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol (PubChem CID 106310213) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol
PubChem CID106310213
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol
SMILESCCC(O)CNCCSCCCO
InChIInChI=1S/C9H21NO2S/c1-2-9(12)8-10-4-7-13-6-3-5-11/h9-12H,2-8H2,1H3
InChIKeyWXFFRHYDRVLYIF-UHFFFAOYSA-N
XLogP0.46
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
CID 106310378
1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
CID 106310144
1-(3-hydroxypropylsulfanyl)pentan-3-ol
CID 153445039
3-[2-(2-methylpentan-3-ylamino)ethylsulfanyl]propan-1-ol
CID 115717861
3-[2-(3-methylbutylamino)ethylsulfanyl]propan-1-ol
CID 103578586
3-[2-(hexylamino)ethylsulfanyl]propan-1-ol
CID 106309422
2-amino-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propanamide
CID 106305612
1-[2-(butylamino)ethylamino]butan-2-ol
CID 54163788
1-(3,3,3-trifluoropropylamino)butan-2-ol
CID 63226283
1-(octadecylamino)butan-2-ol
CID 174541083
3-[2-(3-ethoxypropylamino)ethylsulfanyl]propan-1-ol
CID 106310428
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol (CID 106310213) is 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol is CCC(O)CNCCSCCCO.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol?
The InChIKey is WXFFRHYDRVLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-2-9(12)8-10-4-7-13-6-3-5-11/h9-12H,2-8H2,1H3.
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol?
1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol has a molecular weight of 207.34 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol is sourced from PubChem (CID 106310213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).