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

C17H20O3S — CID 54718212

IUPAC4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
SMILESCc1ccccc1SC1=C(O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C17H20O3S/c1-12-7-3-4-8-14(12)21-15-13(18)11-17(20-16(15)19)9-5-2-6-10-17/h3-4,7-8,18H,2,5-6,9-11H2,1H3
InChIKeyGNGJAPBCJWGGAW-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.51
Rot. Bonds2

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

4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one (PubChem CID 54718212) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
PubChem CID54718212
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
SMILESCc1ccccc1SC1=C(O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C17H20O3S/c1-12-7-3-4-8-14(12)21-15-13(18)11-17(20-16(15)19)9-5-2-6-10-17/h3-4,7-8,18H,2,5-6,9-11H2,1H3
InChIKeyGNGJAPBCJWGGAW-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one (CID 54718212) is 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one is Cc1ccccc1SC1=C(O)CC2(CCCCC2)OC1=O.
What is the InChIKey of 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one?
The InChIKey is GNGJAPBCJWGGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-12-7-3-4-8-14(12)21-15-13(18)11-17(20-16(15)19)9-5-2-6-10-17/h3-4,7-8,18H,2,5-6,9-11H2,1H3.
What are the key properties of 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one?
4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one has a molecular weight of 304.41 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one is sourced from PubChem (CID 54718212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).