3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C17H24O3S — CID 171962161

IUPAC3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cc(C)cc(CC2(O)CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C17H24O3S/c1-12-6-13(2)8-14(7-12)9-17(18)10-15-4-3-5-16(11-17)21(15,19)20/h6-8,15-16,18H,3-5,9-11H2,1-2H3
InChIKeyXODJWNLRLPBSLE-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.71
Rot. Bonds2

About 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962161) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962161
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cc(C)cc(CC2(O)CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C17H24O3S/c1-12-6-13(2)8-14(7-12)9-17(18)10-15-4-3-5-16(11-17)21(15,19)20/h6-8,15-16,18H,3-5,9-11H2,1-2H3
InChIKeyXODJWNLRLPBSLE-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171962161) is 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is Cc1cc(C)cc(CC2(O)CC3CCCC(C2)S3(=O)=O)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is XODJWNLRLPBSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-12-6-13(2)8-14(7-12)9-17(18)10-15-4-3-5-16(11-17)21(15,19)20/h6-8,15-16,18H,3-5,9-11H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 308.44 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).