(2S,3S)-3-chloro-2-prop-2-enyloxane

C8H13ClO — CID 71429945

IUPAC(2S,3S)-3-chloro-2-prop-2-enyloxane
SMILESC=CC[C@@H]1OCCC[C@@H]1Cl
InChIInChI=1S/C8H13ClO/c1-2-4-8-7(9)5-3-6-10-8/h2,7-8H,1,3-6H2/t7-,8-/m0/s1
InChIKeyPGBDYDQOLXWEQC-YUMQZZPRSA-N
MW160.64 g/mol
LogP2.35
Rot. Bonds2

About (2S,3S)-3-chloro-2-prop-2-enyloxane

(2S,3S)-3-chloro-2-prop-2-enyloxane (PubChem CID 71429945) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is (2S,3S)-3-chloro-2-prop-2-enyloxane.

Molecular Properties

Compound Name(2S,3S)-3-chloro-2-prop-2-enyloxane
PubChem CID71429945
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name(2S,3S)-3-chloro-2-prop-2-enyloxane
SMILESC=CC[C@@H]1OCCC[C@@H]1Cl
InChIInChI=1S/C8H13ClO/c1-2-4-8-7(9)5-3-6-10-8/h2,7-8H,1,3-6H2/t7-,8-/m0/s1
InChIKeyPGBDYDQOLXWEQC-YUMQZZPRSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-chloro-2-prop-2-enyloxane?
The IUPAC name of (2S,3S)-3-chloro-2-prop-2-enyloxane (CID 71429945) is (2S,3S)-3-chloro-2-prop-2-enyloxane.
What is the SMILES notation for (2S,3S)-3-chloro-2-prop-2-enyloxane?
The canonical SMILES for (2S,3S)-3-chloro-2-prop-2-enyloxane is C=CC[C@@H]1OCCC[C@@H]1Cl.
What is the InChIKey of (2S,3S)-3-chloro-2-prop-2-enyloxane?
The InChIKey is PGBDYDQOLXWEQC-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13ClO/c1-2-4-8-7(9)5-3-6-10-8/h2,7-8H,1,3-6H2/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-chloro-2-prop-2-enyloxane?
(2S,3S)-3-chloro-2-prop-2-enyloxane has a molecular weight of 160.64 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-chloro-2-prop-2-enyloxane is sourced from PubChem (CID 71429945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).