(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol

C9H17ClO3 — CID 122365358

IUPAC(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
SMILESOCC[C@@H](CCl)OC1CCCCO1
InChIInChI=1S/C9H17ClO3/c10-7-8(4-5-11)13-9-3-1-2-6-12-9/h8-9,11H,1-7H2/t8-,9?/m0/s1
InChIKeyPWFCRNUXSJIPCE-IENPIDJESA-N
MW208.68 g/mol
LogP1.52
Rot. Bonds5

About (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol

(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol (PubChem CID 122365358) has the molecular formula C9H17ClO3 and a molecular weight of 208.68 g/mol. Its IUPAC name is (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
PubChem CID122365358
Molecular FormulaC9H17ClO3
Molecular Weight208.68 g/mol
Exact Mass208.09
IUPAC Name(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
SMILESOCC[C@@H](CCl)OC1CCCCO1
InChIInChI=1S/C9H17ClO3/c10-7-8(4-5-11)13-9-3-1-2-6-12-9/h8-9,11H,1-7H2/t8-,9?/m0/s1
InChIKeyPWFCRNUXSJIPCE-IENPIDJESA-N
XLogP1.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.68
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
2-(1,4-dibromobutan-2-yloxy)oxane
CID 15067929
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
CID 159842771
2-[(2S)-5-chloropentan-2-yl]oxyoxane
CID 10750818
(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
CID 57239627
1,1-dideuterio-2-(oxan-2-yloxy)propan-1-ol
CID 169284168
(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
CID 11506704
(2S,3S)-2-methyl-3-(oxan-2-yloxy)butane-1,4-diol
CID 54016843
[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
CID 118168910
(5S)-5-(oxan-2-yloxy)-6-phenylmethoxyhexan-1-ol
CID 10590934

Frequently Asked Questions

What is the IUPAC name of (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol?
The IUPAC name of (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol (CID 122365358) is (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol.
What is the SMILES notation for (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol?
The canonical SMILES for (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol is OCC[C@@H](CCl)OC1CCCCO1.
What is the InChIKey of (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol?
The InChIKey is PWFCRNUXSJIPCE-IENPIDJESA-N. The full InChI is InChI=1S/C9H17ClO3/c10-7-8(4-5-11)13-9-3-1-2-6-12-9/h8-9,11H,1-7H2/t8-,9?/m0/s1.
What are the key properties of (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol?
(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol has a molecular weight of 208.68 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol is sourced from PubChem (CID 122365358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).