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

C6H11ClO — CID 130952407

IUPAC(3S,4R)-4-chloro-3-methyloxane
SMILESC[C@H]1COCC[C@H]1Cl
InChIInChI=1S/C6H11ClO/c1-5-4-8-3-2-6(5)7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyWCKMFOUKRDRQCA-NTSWFWBYSA-N
MW134.61 g/mol
LogP1.65
Rot. Bonds

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

(3S,4R)-4-chloro-3-methyloxane (PubChem CID 130952407) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is (3S,4R)-4-chloro-3-methyloxane.

Molecular Properties

Compound Name(3S,4R)-4-chloro-3-methyloxane
PubChem CID130952407
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name(3S,4R)-4-chloro-3-methyloxane
SMILESC[C@H]1COCC[C@H]1Cl
InChIInChI=1S/C6H11ClO/c1-5-4-8-3-2-6(5)7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyWCKMFOUKRDRQCA-NTSWFWBYSA-N
XLogP1.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.61
LogP ≤ 51.65
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-methyloxane?
The IUPAC name of (3S,4R)-4-chloro-3-methyloxane (CID 130952407) is (3S,4R)-4-chloro-3-methyloxane.
What is the SMILES notation for (3S,4R)-4-chloro-3-methyloxane?
The canonical SMILES for (3S,4R)-4-chloro-3-methyloxane is C[C@H]1COCC[C@H]1Cl.
What is the InChIKey of (3S,4R)-4-chloro-3-methyloxane?
The InChIKey is WCKMFOUKRDRQCA-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-5-4-8-3-2-6(5)7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3S,4R)-4-chloro-3-methyloxane?
(3S,4R)-4-chloro-3-methyloxane has a molecular weight of 134.61 g/mol, XLogP of 1.65, 0 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-methyloxane is sourced from PubChem (CID 130952407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).