(2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol

C5H8Cl2O3 — CID 119096615

IUPAC(2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol
SMILESOC[C@H](O)CO/C(Cl)=C/Cl
InChIInChI=1S/C5H8Cl2O3/c6-1-5(7)10-3-4(9)2-8/h1,4,8-9H,2-3H2/b5-1+/t4-/m0/s1
InChIKeyLLKACYCWAPYGAT-BBUKGYLASA-N
MW187.02 g/mol
LogP0.63
Rot. Bonds4

About (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol

(2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol (PubChem CID 119096615) has the molecular formula C5H8Cl2O3 and a molecular weight of 187.02 g/mol. Its IUPAC name is (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol
PubChem CID119096615
Molecular FormulaC5H8Cl2O3
Molecular Weight187.02 g/mol
Exact Mass185.99
IUPAC Name(2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol
SMILESOC[C@H](O)CO/C(Cl)=C/Cl
InChIInChI=1S/C5H8Cl2O3/c6-1-5(7)10-3-4(9)2-8/h1,4,8-9H,2-3H2/b5-1+/t4-/m0/s1
InChIKeyLLKACYCWAPYGAT-BBUKGYLASA-N
XLogP0.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.02
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
3-(sulfanylmethoxy)propane-1,2-diol
CID 87475108
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
2,3-dihydroxypropyl hypochlorite
CID 54142459
3-(2,3-dihydroxypropoxymethoxy)propane-1,2-diol
CID 59854090
[(2S)-2,3-dihydroxypropyl] carbamate
CID 141178909
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
3-(2-amino-2-hydroxyethoxy)propane-1,2-diol
CID 87602858
2,3-dihydroxypropyl (3R)-4-(2,3-dihydroxypropoxy)-3-hydroxybutanoate
CID 175521399
CID 88654281
CID 88654281
3-[3-(2,3-dihydroxypropoxy)pent-3-enoxy]propane-1,2-diol
CID 148547128
2,3-dihydroxypropyl 2,3-dioxopropanoate
CID 91585540

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol (CID 119096615) is (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol is OC[C@H](O)CO/C(Cl)=C/Cl.
What is the InChIKey of (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol?
The InChIKey is LLKACYCWAPYGAT-BBUKGYLASA-N. The full InChI is InChI=1S/C5H8Cl2O3/c6-1-5(7)10-3-4(9)2-8/h1,4,8-9H,2-3H2/b5-1+/t4-/m0/s1.
What are the key properties of (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol?
(2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol has a molecular weight of 187.02 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z)-1,2-dichloroethenoxy]propane-1,2-diol is sourced from PubChem (CID 119096615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).