(3S)-4-chlorobutane-1,1,3-triol

C4H9ClO3 — CID 141483859

IUPAC(3S)-4-chlorobutane-1,1,3-triol
SMILESOC(O)C[C@H](O)CCl
InChIInChI=1S/C4H9ClO3/c5-2-3(6)1-4(7)8/h3-4,6-8H,1-2H2/t3-/m0/s1
InChIKeyPZIMLQNHWRPJLM-VKHMYHEASA-N
MW140.57 g/mol
LogP-0.71
Rot. Bonds3

About (3S)-4-chlorobutane-1,1,3-triol

(3S)-4-chlorobutane-1,1,3-triol (PubChem CID 141483859) has the molecular formula C4H9ClO3 and a molecular weight of 140.57 g/mol. Its IUPAC name is (3S)-4-chlorobutane-1,1,3-triol.

Molecular Properties

Compound Name(3S)-4-chlorobutane-1,1,3-triol
PubChem CID141483859
Molecular FormulaC4H9ClO3
Molecular Weight140.57 g/mol
Exact Mass140.02
IUPAC Name(3S)-4-chlorobutane-1,1,3-triol
SMILESOC(O)C[C@H](O)CCl
InChIInChI=1S/C4H9ClO3/c5-2-3(6)1-4(7)8/h3-4,6-8H,1-2H2/t3-/m0/s1
InChIKeyPZIMLQNHWRPJLM-VKHMYHEASA-N
XLogP-0.71
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.57
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-chlorobutane-1,1,3-triol?
The IUPAC name of (3S)-4-chlorobutane-1,1,3-triol (CID 141483859) is (3S)-4-chlorobutane-1,1,3-triol.
What is the SMILES notation for (3S)-4-chlorobutane-1,1,3-triol?
The canonical SMILES for (3S)-4-chlorobutane-1,1,3-triol is OC(O)C[C@H](O)CCl.
What is the InChIKey of (3S)-4-chlorobutane-1,1,3-triol?
The InChIKey is PZIMLQNHWRPJLM-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9ClO3/c5-2-3(6)1-4(7)8/h3-4,6-8H,1-2H2/t3-/m0/s1.
What are the key properties of (3S)-4-chlorobutane-1,1,3-triol?
(3S)-4-chlorobutane-1,1,3-triol has a molecular weight of 140.57 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-chlorobutane-1,1,3-triol is sourced from PubChem (CID 141483859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).