(2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane

C9H15ClO3 — CID 40531294

IUPAC(2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane
SMILESC=CCOC[C@H](CCl)OC[C@@H]1CO1
InChIInChI=1S/C9H15ClO3/c1-2-3-11-5-8(4-10)12-6-9-7-13-9/h2,8-9H,1,3-7H2/t8-,9+/m0/s1
InChIKeyGMSLBWASKZPQBY-DTWKUNHWSA-N
MW206.67 g/mol
LogP1.21
Rot. Bonds8

About (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane

(2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane (PubChem CID 40531294) has the molecular formula C9H15ClO3 and a molecular weight of 206.67 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane
PubChem CID40531294
Molecular FormulaC9H15ClO3
Molecular Weight206.67 g/mol
Exact Mass206.07
IUPAC Name(2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane
SMILESC=CCOC[C@H](CCl)OC[C@@H]1CO1
InChIInChI=1S/C9H15ClO3/c1-2-3-11-5-8(4-10)12-6-9-7-13-9/h2,8-9H,1,3-7H2/t8-,9+/m0/s1
InChIKeyGMSLBWASKZPQBY-DTWKUNHWSA-N
XLogP1.21
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[1-chloro-3-(1,3-dichloropropan-2-yloxy)propan-2-yl]oxymethyl]oxirane
CID 91994198
3-[2-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropoxy]propan-1-amine
CID 163490070
1-chloro-2-(chloromethoxy)-3-prop-2-enoxypropane
CID 15277569
(2S)-2-[[1-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 76966856
(2S)-2-[[1-(oxiran-2-ylmethoxy)-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 155237775
2-(1-chlorobutan-2-yloxymethyl)oxirane
CID 58763744
bis(2-(prop-2-enoxymethyl)oxirane);hydrate
CID 87216937
(2R)-2-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-1-ol
CID 93477933
2-[(1-chloro-5-methylhexan-2-yl)oxymethyl]oxirane
CID 71384390
2-[1,3-bis(prop-2-enoxy)propan-2-yloxy]oxane;2-[1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-yl]oxyoxane
CID 160594356
CID 59971478
CID 59971478
2,3-bis(oxiran-2-ylmethoxy)propan-1-ol;2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane
CID 158197483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane?
The IUPAC name of (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane (CID 40531294) is (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane.
What is the SMILES notation for (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane?
The canonical SMILES for (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane is C=CCOC[C@H](CCl)OC[C@@H]1CO1.
What is the InChIKey of (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane?
The InChIKey is GMSLBWASKZPQBY-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H15ClO3/c1-2-3-11-5-8(4-10)12-6-9-7-13-9/h2,8-9H,1,3-7H2/t8-,9+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane?
(2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane has a molecular weight of 206.67 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 40531294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).