1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol

C6H15NO2S — CID 175184253

IUPAC1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol
SMILESCCC(O)N(S)C(O)CC
InChIInChI=1S/C6H15NO2S/c1-3-5(8)7(10)6(9)4-2/h5-6,8-10H,3-4H2,1-2H3
InChIKeyHBWLKQCXLJJUQK-UHFFFAOYSA-N
MW165.26 g/mol
LogP0.59
Rot. Bonds4

About 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol

1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol (PubChem CID 175184253) has the molecular formula C6H15NO2S and a molecular weight of 165.26 g/mol. Its IUPAC name is 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol.

Molecular Properties

Compound Name1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol
PubChem CID175184253
Molecular FormulaC6H15NO2S
Molecular Weight165.26 g/mol
Exact Mass165.08
IUPAC Name1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol
SMILESCCC(O)N(S)C(O)CC
InChIInChI=1S/C6H15NO2S/c1-3-5(8)7(10)6(9)4-2/h5-6,8-10H,3-4H2,1-2H3
InChIKeyHBWLKQCXLJJUQK-UHFFFAOYSA-N
XLogP0.59
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 50.59
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol?
The IUPAC name of 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol (CID 175184253) is 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol.
What is the SMILES notation for 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol?
The canonical SMILES for 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol is CCC(O)N(S)C(O)CC.
What is the InChIKey of 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol?
The InChIKey is HBWLKQCXLJJUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2S/c1-3-5(8)7(10)6(9)4-2/h5-6,8-10H,3-4H2,1-2H3.
What are the key properties of 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol?
1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol has a molecular weight of 165.26 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxypropyl(sulfanyl)amino]propan-1-ol is sourced from PubChem (CID 175184253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).