1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol

C3H8ClNO3S — CID 57132097

IUPAC1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol
SMILESCC(O)(Cl)C=S(N)(=O)O
InChIInChI=1S/C3H8ClNO3S/c1-3(4,6)2-9(5,7)8/h2,6H,1H3,(H3,5,7,8)
InChIKeyVOJVROIVDOFKCW-UHFFFAOYSA-N
MW173.62 g/mol
LogP-0.63
Rot. Bonds1

About 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol

1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol (PubChem CID 57132097) has the molecular formula C3H8ClNO3S and a molecular weight of 173.62 g/mol. Its IUPAC name is 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol.

Molecular Properties

Compound Name1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol
PubChem CID57132097
Molecular FormulaC3H8ClNO3S
Molecular Weight173.62 g/mol
Exact Mass172.99
IUPAC Name1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol
SMILESCC(O)(Cl)C=S(N)(=O)O
InChIInChI=1S/C3H8ClNO3S/c1-3(4,6)2-9(5,7)8/h2,6H,1H3,(H3,5,7,8)
InChIKeyVOJVROIVDOFKCW-UHFFFAOYSA-N
XLogP-0.63
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol?
The IUPAC name of 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol (CID 57132097) is 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol.
What is the SMILES notation for 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol?
The canonical SMILES for 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol is CC(O)(Cl)C=S(N)(=O)O.
What is the InChIKey of 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol?
The InChIKey is VOJVROIVDOFKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClNO3S/c1-3(4,6)2-9(5,7)8/h2,6H,1H3,(H3,5,7,8).
What are the key properties of 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol?
1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol has a molecular weight of 173.62 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol is sourced from PubChem (CID 57132097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).