5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane

C10H19ClOS — CID 116525762

IUPAC5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane
SMILESCC(CCl)SCC1CCC(C)(C)O1
InChIInChI=1S/C10H19ClOS/c1-8(6-11)13-7-9-4-5-10(2,3)12-9/h8-9H,4-7H2,1-3H3
InChIKeyLIIMJVQJEPUVPF-UHFFFAOYSA-N
MW222.78 g/mol
LogP3.30
Rot. Bonds4

About 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane

5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane (PubChem CID 116525762) has the molecular formula C10H19ClOS and a molecular weight of 222.78 g/mol. Its IUPAC name is 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane
PubChem CID116525762
Molecular FormulaC10H19ClOS
Molecular Weight222.78 g/mol
Exact Mass222.08
IUPAC Name5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane
SMILESCC(CCl)SCC1CCC(C)(C)O1
InChIInChI=1S/C10H19ClOS/c1-8(6-11)13-7-9-4-5-10(2,3)12-9/h8-9H,4-7H2,1-3H3
InChIKeyLIIMJVQJEPUVPF-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.78
LogP ≤ 53.30
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 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane?
The IUPAC name of 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane (CID 116525762) is 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane.
What is the SMILES notation for 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane?
The canonical SMILES for 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane is CC(CCl)SCC1CCC(C)(C)O1.
What is the InChIKey of 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane?
The InChIKey is LIIMJVQJEPUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClOS/c1-8(6-11)13-7-9-4-5-10(2,3)12-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane?
5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane has a molecular weight of 222.78 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane is sourced from PubChem (CID 116525762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).