1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol

C7H15NO2S — CID 87499767

IUPAC1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol
SMILESC=CC(S)N(C(C)O)C(C)O
InChIInChI=1S/C7H15NO2S/c1-4-7(11)8(5(2)9)6(3)10/h4-7,9-11H,1H2,2-3H3
InChIKeyIMLNPXUVIOMENP-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.41
Rot. Bonds4

About 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol

1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol (PubChem CID 87499767) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol.

Molecular Properties

Compound Name1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol
PubChem CID87499767
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol
SMILESC=CC(S)N(C(C)O)C(C)O
InChIInChI=1S/C7H15NO2S/c1-4-7(11)8(5(2)9)6(3)10/h4-7,9-11H,1H2,2-3H3
InChIKeyIMLNPXUVIOMENP-UHFFFAOYSA-N
XLogP0.41
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[bis(1-hydroxyethyl)amino]ethanol;iron
CID 87467389
1-[1-hydroxyethyl(propan-2-yl)amino]ethanol
CID 57090083
ethenyl-hydroxy-methoxy-methylphosphanium
CID 155679791
1-[bis(1-hydroxyethyl)amino]-2-sulfanylethanol
CID 57313457
1-[1-bromoethyl(1-hydroxyethyl)amino]ethanol
CID 88510484
(3R)-3-(methylamino)pent-4-en-2-ol
CID 118882918
nickel;1-sulfanylethanol
CID 174917058
(2S)-N,N-di(propan-2-yl)but-3-en-2-amine
CID 163439575
buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol
CID 157123316
1-(dimethylamino)prop-2-en-1-ol
CID 87523249
(1S)-1-[bis[(1R)-1-hydroxyethyl]amino]propan-1-ol
CID 124562463
N-but-3-en-2-ylhydroxylamine
CID 18467379

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol?
The IUPAC name of 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol (CID 87499767) is 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol.
What is the SMILES notation for 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol?
The canonical SMILES for 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol is C=CC(S)N(C(C)O)C(C)O.
What is the InChIKey of 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol?
The InChIKey is IMLNPXUVIOMENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-4-7(11)8(5(2)9)6(3)10/h4-7,9-11H,1H2,2-3H3.
What are the key properties of 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol?
1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol has a molecular weight of 177.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyethyl(1-sulfanylprop-2-enyl)amino]ethanol is sourced from PubChem (CID 87499767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).