(3S)-3-(chloromethyl)-4-hydroxybutanoic acid

C5H9ClO3 — CID 174505230

IUPAC(3S)-3-(chloromethyl)-4-hydroxybutanoic acid
SMILESO=C(O)C[C@@H](CO)CCl
InChIInChI=1S/C5H9ClO3/c6-2-4(3-7)1-5(8)9/h4,7H,1-3H2,(H,8,9)/t4-/m1/s1
InChIKeyBNFDXYKLOLEPQD-SCSAIBSYSA-N
MW152.58 g/mol
LogP0.31
Rot. Bonds4

About (3S)-3-(chloromethyl)-4-hydroxybutanoic acid

(3S)-3-(chloromethyl)-4-hydroxybutanoic acid (PubChem CID 174505230) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is (3S)-3-(chloromethyl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-(chloromethyl)-4-hydroxybutanoic acid
PubChem CID174505230
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Name(3S)-3-(chloromethyl)-4-hydroxybutanoic acid
SMILESO=C(O)C[C@@H](CO)CCl
InChIInChI=1S/C5H9ClO3/c6-2-4(3-7)1-5(8)9/h4,7H,1-3H2,(H,8,9)/t4-/m1/s1
InChIKeyBNFDXYKLOLEPQD-SCSAIBSYSA-N
XLogP0.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(hydroxymethyl)pentanoic acid
CID 174605220
3,4-bis(chloromethyl)hexanedioic acid
CID 538332
3-(hydroxymethyl)-6,6-dimethylheptanoic acid
CID 157483134
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-(acetyloxymethyl)-4-hydroxybutanoic acid
CID 87535769
3,4,5-trichloropentanoic acid
CID 56627751
4-chloro-3-methylsulfanylbutanoic acid
CID 55301643
(3R)-3-(furan-2-ylmethyl)-4-hydroxybutanoic acid
CID 142030961
(2R)-2-bromobutanedioic acid
CID 6995506
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
bis(2-chloroacetic acid);ethane-1,2-diol
CID 71439919
(3R)-3-(hydroxymethyl)pent-4-enoic acid
CID 55303108

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(chloromethyl)-4-hydroxybutanoic acid?
The IUPAC name of (3S)-3-(chloromethyl)-4-hydroxybutanoic acid (CID 174505230) is (3S)-3-(chloromethyl)-4-hydroxybutanoic acid.
What is the SMILES notation for (3S)-3-(chloromethyl)-4-hydroxybutanoic acid?
The canonical SMILES for (3S)-3-(chloromethyl)-4-hydroxybutanoic acid is O=C(O)C[C@@H](CO)CCl.
What is the InChIKey of (3S)-3-(chloromethyl)-4-hydroxybutanoic acid?
The InChIKey is BNFDXYKLOLEPQD-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H9ClO3/c6-2-4(3-7)1-5(8)9/h4,7H,1-3H2,(H,8,9)/t4-/m1/s1.
What are the key properties of (3S)-3-(chloromethyl)-4-hydroxybutanoic acid?
(3S)-3-(chloromethyl)-4-hydroxybutanoic acid has a molecular weight of 152.58 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloromethyl)-4-hydroxybutanoic acid is sourced from PubChem (CID 174505230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).