9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane

C15H19BrO3S — CID 104707464

IUPAC9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
SMILESCOc1ccc(OC2CCOC3(CCSC3)C2)c(Br)c1
InChIInChI=1S/C15H19BrO3S/c1-17-11-2-3-14(13(16)8-11)19-12-4-6-18-15(9-12)5-7-20-10-15/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyNVZLUAZYCNBUIM-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.89
Rot. Bonds3

About 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane

9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 104707464) has the molecular formula C15H19BrO3S and a molecular weight of 359.29 g/mol. Its IUPAC name is 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID104707464
Molecular FormulaC15H19BrO3S
Molecular Weight359.29 g/mol
Exact Mass358.02
IUPAC Name9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
SMILESCOc1ccc(OC2CCOC3(CCSC3)C2)c(Br)c1
InChIInChI=1S/C15H19BrO3S/c1-17-11-2-3-14(13(16)8-11)19-12-4-6-18-15(9-12)5-7-20-10-15/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyNVZLUAZYCNBUIM-UHFFFAOYSA-N
XLogP3.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175
5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 103482994
9-(4-tert-butylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79907628
4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzenesulfonamide
CID 79900572
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898978
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
CID 115495256
N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903734
5-methoxy-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79898658
4-(2,5-dimethylphenoxy)-1-oxa-9-thiaspiro[5.5]undecane
CID 81005535
9-[2-(chloromethyl)-4-methoxyphenoxy]-6-oxaspiro[4.5]decane
CID 79899956
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501

Frequently Asked Questions

What is the IUPAC name of 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane (CID 104707464) is 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane is COc1ccc(OC2CCOC3(CCSC3)C2)c(Br)c1.
What is the InChIKey of 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is NVZLUAZYCNBUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3S/c1-17-11-2-3-14(13(16)8-11)19-12-4-6-18-15(9-12)5-7-20-10-15/h2-3,8,12H,4-7,9-10H2,1H3.
What are the key properties of 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane?
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 359.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 104707464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).