4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane

C14H19ClOS — CID 79224280

IUPAC4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane
SMILESClCC1(CCSc2ccccc2)CCOCC1
InChIInChI=1S/C14H19ClOS/c15-12-14(6-9-16-10-7-14)8-11-17-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyRUSNCVFEFALWIA-UHFFFAOYSA-N
MW270.82 g/mol
LogP4.20
Rot. Bonds5

About 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane

4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane (PubChem CID 79224280) has the molecular formula C14H19ClOS and a molecular weight of 270.82 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane.

Molecular Properties

Compound Name4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane
PubChem CID79224280
Molecular FormulaC14H19ClOS
Molecular Weight270.82 g/mol
Exact Mass270.08
IUPAC Name4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane
SMILESClCC1(CCSc2ccccc2)CCOCC1
InChIInChI=1S/C14H19ClOS/c15-12-14(6-9-16-10-7-14)8-11-17-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyRUSNCVFEFALWIA-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.82
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane?
The IUPAC name of 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane (CID 79224280) is 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane.
What is the SMILES notation for 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane?
The canonical SMILES for 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane is ClCC1(CCSc2ccccc2)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane?
The InChIKey is RUSNCVFEFALWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClOS/c15-12-14(6-9-16-10-7-14)8-11-17-13-4-2-1-3-5-13/h1-5H,6-12H2.
What are the key properties of 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane?
4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane has a molecular weight of 270.82 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(2-phenylsulfanylethyl)oxane is sourced from PubChem (CID 79224280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).