(5S)-6-chloro-5-hydroxyhexan-3-one

C6H11ClO2 — CID 10888083

IUPAC(5S)-6-chloro-5-hydroxyhexan-3-one
SMILESCCC(=O)C[C@H](O)CCl
InChIInChI=1S/C6H11ClO2/c1-2-5(8)3-6(9)4-7/h6,9H,2-4H2,1H3/t6-/m0/s1
InChIKeyAUHDTOYIGZJALF-LURJTMIESA-N
MW150.60 g/mol
LogP0.96
Rot. Bonds4

About (5S)-6-chloro-5-hydroxyhexan-3-one

(5S)-6-chloro-5-hydroxyhexan-3-one (PubChem CID 10888083) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is (5S)-6-chloro-5-hydroxyhexan-3-one.

Molecular Properties

Compound Name(5S)-6-chloro-5-hydroxyhexan-3-one
PubChem CID10888083
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Name(5S)-6-chloro-5-hydroxyhexan-3-one
SMILESCCC(=O)C[C@H](O)CCl
InChIInChI=1S/C6H11ClO2/c1-2-5(8)3-6(9)4-7/h6,9H,2-4H2,1H3/t6-/m0/s1
InChIKeyAUHDTOYIGZJALF-LURJTMIESA-N
XLogP0.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.60
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-chloro-5-hydroxyhexan-3-one?
The IUPAC name of (5S)-6-chloro-5-hydroxyhexan-3-one (CID 10888083) is (5S)-6-chloro-5-hydroxyhexan-3-one.
What is the SMILES notation for (5S)-6-chloro-5-hydroxyhexan-3-one?
The canonical SMILES for (5S)-6-chloro-5-hydroxyhexan-3-one is CCC(=O)C[C@H](O)CCl.
What is the InChIKey of (5S)-6-chloro-5-hydroxyhexan-3-one?
The InChIKey is AUHDTOYIGZJALF-LURJTMIESA-N. The full InChI is InChI=1S/C6H11ClO2/c1-2-5(8)3-6(9)4-7/h6,9H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of (5S)-6-chloro-5-hydroxyhexan-3-one?
(5S)-6-chloro-5-hydroxyhexan-3-one has a molecular weight of 150.60 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-chloro-5-hydroxyhexan-3-one is sourced from PubChem (CID 10888083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).