(1S)-1-chloropropane-1,2-diol

C3H7ClO2 — CID 57125002

IUPAC(1S)-1-chloropropane-1,2-diol
SMILESCC(O)[C@@H](O)Cl
InChIInChI=1S/C3H7ClO2/c1-2(5)3(4)6/h2-3,5-6H,1H3/t2?,3-/m1/s1
InChIKeyXFGDAPQOKJYPQP-ZJRLKYRESA-N
MW110.54 g/mol
LogP-0.08
Rot. Bonds1

About (1S)-1-chloropropane-1,2-diol

(1S)-1-chloropropane-1,2-diol (PubChem CID 57125002) has the molecular formula C3H7ClO2 and a molecular weight of 110.54 g/mol. Its IUPAC name is (1S)-1-chloropropane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-chloropropane-1,2-diol
PubChem CID57125002
Molecular FormulaC3H7ClO2
Molecular Weight110.54 g/mol
Exact Mass110.01
IUPAC Name(1S)-1-chloropropane-1,2-diol
SMILESCC(O)[C@@H](O)Cl
InChIInChI=1S/C3H7ClO2/c1-2(5)3(4)6/h2-3,5-6H,1H3/t2?,3-/m1/s1
InChIKeyXFGDAPQOKJYPQP-ZJRLKYRESA-N
XLogP-0.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.54
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-chloropropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloroform;propan-2-ol
CID 173195035
1-chloro-2-sulfanylpropan-1-ol
CID 91498092
(2S)-1-amino-1-chloropropan-2-ol
CID 90008112
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
dichloro-hydroxy-propan-2-ylphosphanium
CID 88598188
gold;platinum;pentakis(propan-2-ol)
CID 171063749
butane-2,3-diol;propan-2-ol
CID 88653918
beryllium;hydride;propan-2-ol
CID 175546998
chloroform;methanol;propan-2-ol;hydrate
CID 159908806
1-chloroethanol;N,N-dimethylmethanamine
CID 87179107
chloro(trimethyl)phosphanium
CID 15830224
hypochlorous acid;bis(propan-2-ol);titanium
CID 88685410

Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloropropane-1,2-diol?
The IUPAC name of (1S)-1-chloropropane-1,2-diol (CID 57125002) is (1S)-1-chloropropane-1,2-diol.
What is the SMILES notation for (1S)-1-chloropropane-1,2-diol?
The canonical SMILES for (1S)-1-chloropropane-1,2-diol is CC(O)[C@@H](O)Cl.
What is the InChIKey of (1S)-1-chloropropane-1,2-diol?
The InChIKey is XFGDAPQOKJYPQP-ZJRLKYRESA-N. The full InChI is InChI=1S/C3H7ClO2/c1-2(5)3(4)6/h2-3,5-6H,1H3/t2?,3-/m1/s1.
What are the key properties of (1S)-1-chloropropane-1,2-diol?
(1S)-1-chloropropane-1,2-diol has a molecular weight of 110.54 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloropropane-1,2-diol is sourced from PubChem (CID 57125002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).