1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one

C17H22O2S — CID 12555690

IUPAC1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one
SMILESO=C1CCCCC12C(O)CCCC2Sc1ccccc1
InChIInChI=1S/C17H22O2S/c18-14-9-4-5-12-17(14)15(19)10-6-11-16(17)20-13-7-2-1-3-8-13/h1-3,7-8,15-16,19H,4-6,9-12H2
InChIKeyBUXGGZDDTWYVSX-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.82
Rot. Bonds2

About 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one

1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one (PubChem CID 12555690) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one.

Molecular Properties

Compound Name1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one
PubChem CID12555690
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one
SMILESO=C1CCCCC12C(O)CCCC2Sc1ccccc1
InChIInChI=1S/C17H22O2S/c18-14-9-4-5-12-17(14)15(19)10-6-11-16(17)20-13-7-2-1-3-8-13/h1-3,7-8,15-16,19H,4-6,9-12H2
InChIKeyBUXGGZDDTWYVSX-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 15577924
(6S)-11-hydroxyspiro[5.5]undecan-5-one
CID 157212438
(4R,5S)-4-hydroxyspiro[4.6]undecan-11-one
CID 130756206
(5S,6R)-5-hydroxyspiro[5.6]dodecan-12-one
CID 25240702
(4S,5S)-4-hydroxyspiro[4.7]dodecan-12-one
CID 15438101
(5E)-2-phenylsulfanylcyclodec-5-en-1-one
CID 117070710
6,6-dimethyl-5-phenylsulfanylpiperidin-2-one
CID 11736485
(6S,11S)-11-phenylspiro[5.5]undecan-5-one
CID 102210888
(1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde
CID 177465028
cis-(1S,3R)-3-phenylsulfanylcyclohexan-1-ol
CID 11117279
(6R,8R)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]decan-8-ol
CID 101098846
(10R)-10-phenylsulfanylcyclodec-5-en-1-one
CID 827474

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one?
The IUPAC name of 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one (CID 12555690) is 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one.
What is the SMILES notation for 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one?
The canonical SMILES for 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one is O=C1CCCCC12C(O)CCCC2Sc1ccccc1.
What is the InChIKey of 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one?
The InChIKey is BUXGGZDDTWYVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c18-14-9-4-5-12-17(14)15(19)10-6-11-16(17)20-13-7-2-1-3-8-13/h1-3,7-8,15-16,19H,4-6,9-12H2.
What are the key properties of 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one?
1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one has a molecular weight of 290.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one is sourced from PubChem (CID 12555690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).