9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane

C15H19ClO2S — CID 79894617

IUPAC9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
SMILESClCc1cccc(OC2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C15H19ClO2S/c16-10-12-2-1-3-13(8-12)18-14-4-6-17-15(9-14)5-7-19-11-15/h1-3,8,14H,4-7,9-11H2
InChIKeyVHHQOHURRWBHLU-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.86
Rot. Bonds3

About 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane

9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79894617) has the molecular formula C15H19ClO2S and a molecular weight of 298.84 g/mol. Its IUPAC name is 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79894617
Molecular FormulaC15H19ClO2S
Molecular Weight298.84 g/mol
Exact Mass298.08
IUPAC Name9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
SMILESClCc1cccc(OC2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C15H19ClO2S/c16-10-12-2-1-3-13(8-12)18-14-4-6-17-15(9-14)5-7-19-11-15/h1-3,8,14H,4-7,9-11H2
InChIKeyVHHQOHURRWBHLU-UHFFFAOYSA-N
XLogP3.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
CID 79907895
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
CID 115495256
9-(4-tert-butylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79907628
[3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
CID 79894680
4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzenesulfonamide
CID 79900572
1-[3-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]ethanol
CID 79899060
3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 104831308
1-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]propan-2-amine
CID 79911465
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175

Frequently Asked Questions

What is the IUPAC name of 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane (CID 79894617) is 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane is ClCc1cccc(OC2CCOC3(CCSC3)C2)c1.
What is the InChIKey of 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is VHHQOHURRWBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2S/c16-10-12-2-1-3-13(8-12)18-14-4-6-17-15(9-14)5-7-19-11-15/h1-3,8,14H,4-7,9-11H2.
What are the key properties of 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane?
9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 298.84 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79894617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).