3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one

C18H22O3S — CID 54718213

IUPAC3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
SMILESCCc1ccccc1SC1=C(O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C18H22O3S/c1-2-13-8-4-5-9-15(13)22-16-14(19)12-18(21-17(16)20)10-6-3-7-11-18/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3
InChIKeyZKTPLMMDRQSDSK-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.76
Rot. Bonds3

About 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one

3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one (PubChem CID 54718213) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one.

Molecular Properties

Compound Name3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
PubChem CID54718213
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
SMILESCCc1ccccc1SC1=C(O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C18H22O3S/c1-2-13-8-4-5-9-15(13)22-16-14(19)12-18(21-17(16)20)10-6-3-7-11-18/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3
InChIKeyZKTPLMMDRQSDSK-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one?
The IUPAC name of 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one (CID 54718213) is 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one.
What is the SMILES notation for 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one?
The canonical SMILES for 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one is CCc1ccccc1SC1=C(O)CC2(CCCCC2)OC1=O.
What is the InChIKey of 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one?
The InChIKey is ZKTPLMMDRQSDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-2-13-8-4-5-9-15(13)22-16-14(19)12-18(21-17(16)20)10-6-3-7-11-18/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3.
What are the key properties of 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one?
3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one has a molecular weight of 318.44 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one is sourced from PubChem (CID 54718213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).