(2S,3S)-1,4-dichlorobutane-2,3-diol

C4H8Cl2O2 — CID 7015309

IUPAC(2S,3S)-1,4-dichlorobutane-2,3-diol
SMILESO[C@H](CCl)[C@H](O)CCl
InChIInChI=1S/C4H8Cl2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2H2/t3-,4-/m1/s1
InChIKeySAUBRJOIKMVSRU-QWWZWVQMSA-N
MW159.01 g/mol
LogP0.19
Rot. Bonds3

About (2S,3S)-1,4-dichlorobutane-2,3-diol

(2S,3S)-1,4-dichlorobutane-2,3-diol (PubChem CID 7015309) has the molecular formula C4H8Cl2O2 and a molecular weight of 159.01 g/mol. Its IUPAC name is (2S,3S)-1,4-dichlorobutane-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-1,4-dichlorobutane-2,3-diol
PubChem CID7015309
Molecular FormulaC4H8Cl2O2
Molecular Weight159.01 g/mol
Exact Mass157.99
IUPAC Name(2S,3S)-1,4-dichlorobutane-2,3-diol
SMILESO[C@H](CCl)[C@H](O)CCl
InChIInChI=1S/C4H8Cl2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2H2/t3-,4-/m1/s1
InChIKeySAUBRJOIKMVSRU-QWWZWVQMSA-N
XLogP0.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.01
LogP ≤ 50.19
H-Bond Donors ≤ 52
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 (2S,3S)-1,4-dichlorobutane-2,3-diol?
The IUPAC name of (2S,3S)-1,4-dichlorobutane-2,3-diol (CID 7015309) is (2S,3S)-1,4-dichlorobutane-2,3-diol.
What is the SMILES notation for (2S,3S)-1,4-dichlorobutane-2,3-diol?
The canonical SMILES for (2S,3S)-1,4-dichlorobutane-2,3-diol is O[C@H](CCl)[C@H](O)CCl.
What is the InChIKey of (2S,3S)-1,4-dichlorobutane-2,3-diol?
The InChIKey is SAUBRJOIKMVSRU-QWWZWVQMSA-N. The full InChI is InChI=1S/C4H8Cl2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2H2/t3-,4-/m1/s1.
What are the key properties of (2S,3S)-1,4-dichlorobutane-2,3-diol?
(2S,3S)-1,4-dichlorobutane-2,3-diol has a molecular weight of 159.01 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,4-dichlorobutane-2,3-diol is sourced from PubChem (CID 7015309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).