3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol

C16H22O2S — CID 104590105

IUPAC3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
SMILESOc1cccc(SC2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C16H22O2S/c17-13-5-4-6-14(11-13)19-15-7-10-18-16(12-15)8-2-1-3-9-16/h4-6,11,15,17H,1-3,7-10,12H2
InChIKeyYLLQKRWUHLKYFD-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.37
Rot. Bonds2

About 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol

3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol (PubChem CID 104590105) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol.

Molecular Properties

Compound Name3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
PubChem CID104590105
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
SMILESOc1cccc(SC2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C16H22O2S/c17-13-5-4-6-14(11-13)19-15-7-10-18-16(12-15)8-2-1-3-9-16/h4-6,11,15,17H,1-3,7-10,12H2
InChIKeyYLLQKRWUHLKYFD-UHFFFAOYSA-N
XLogP4.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
CID 79906991
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79906727
[3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methanol
CID 79922433
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
CID 79922948
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
1-[3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanol
CID 79922560
3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol?
The IUPAC name of 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol (CID 104590105) is 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol.
What is the SMILES notation for 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol?
The canonical SMILES for 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol is Oc1cccc(SC2CCOC3(CCCCC3)C2)c1.
What is the InChIKey of 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol?
The InChIKey is YLLQKRWUHLKYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c17-13-5-4-6-14(11-13)19-15-7-10-18-16(12-15)8-2-1-3-9-16/h4-6,11,15,17H,1-3,7-10,12H2.
What are the key properties of 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol?
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol has a molecular weight of 278.42 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol is sourced from PubChem (CID 104590105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).