(3S,4R)-4-chloro-3-ethyloxane

C7H13ClO — CID 643019

IUPAC(3S,4R)-4-chloro-3-ethyloxane
SMILESCC[C@H]1COCC[C@H]1Cl
InChIInChI=1S/C7H13ClO/c1-2-6-5-9-4-3-7(6)8/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyWBPAXAOOGJTRLF-NKWVEPMBSA-N
MW148.63 g/mol
LogP2.04
Rot. Bonds1

About (3S,4R)-4-chloro-3-ethyloxane

(3S,4R)-4-chloro-3-ethyloxane (PubChem CID 643019) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is (3S,4R)-4-chloro-3-ethyloxane.

Molecular Properties

Compound Name(3S,4R)-4-chloro-3-ethyloxane
PubChem CID643019
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name(3S,4R)-4-chloro-3-ethyloxane
SMILESCC[C@H]1COCC[C@H]1Cl
InChIInChI=1S/C7H13ClO/c1-2-6-5-9-4-3-7(6)8/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyWBPAXAOOGJTRLF-NKWVEPMBSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-chloro-3-ethyloxane?
The IUPAC name of (3S,4R)-4-chloro-3-ethyloxane (CID 643019) is (3S,4R)-4-chloro-3-ethyloxane.
What is the SMILES notation for (3S,4R)-4-chloro-3-ethyloxane?
The canonical SMILES for (3S,4R)-4-chloro-3-ethyloxane is CC[C@H]1COCC[C@H]1Cl.
What is the InChIKey of (3S,4R)-4-chloro-3-ethyloxane?
The InChIKey is WBPAXAOOGJTRLF-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13ClO/c1-2-6-5-9-4-3-7(6)8/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of (3S,4R)-4-chloro-3-ethyloxane?
(3S,4R)-4-chloro-3-ethyloxane has a molecular weight of 148.63 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-chloro-3-ethyloxane is sourced from PubChem (CID 643019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).