3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C18H26O2S — CID 171963888

IUPAC3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)c1ccc(CC2(O)CC3CCC(C2)S3=O)cc1
InChIInChI=1S/C18H26O2S/c1-17(2,3)14-6-4-13(5-7-14)10-18(19)11-15-8-9-16(12-18)21(15)20/h4-7,15-16,19H,8-12H2,1-3H3
InChIKeyJALVGZYDXFGACS-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.33
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171963888) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171963888
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)c1ccc(CC2(O)CC3CCC(C2)S3=O)cc1
InChIInChI=1S/C18H26O2S/c1-17(2,3)14-6-4-13(5-7-14)10-18(19)11-15-8-9-16(12-18)21(15)20/h4-7,15-16,19H,8-12H2,1-3H3
InChIKeyJALVGZYDXFGACS-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171959652
3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171955063
3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962234
1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol
CID 65147243
1-[(4-tert-butylphenyl)methyl]-3-methoxycyclohexan-1-ol
CID 106874139
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
1-[[4-(1,1-difluoroethyl)phenyl]methyl]cyclopropan-1-ol
CID 117302989
3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171964185
4-[(4-tert-butylphenyl)methyl]-1-methylpiperidin-4-ol
CID 65146689
3-[[4-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 65145739
1-[(4-tert-butylphenyl)methyl]-2,3-dimethylcyclohexan-1-ol
CID 65154331
3-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]cyclobutan-1-ol
CID 106823679

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171963888) is 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is CC(C)(C)c1ccc(CC2(O)CC3CCC(C2)S3=O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is JALVGZYDXFGACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-17(2,3)14-6-4-13(5-7-14)10-18(19)11-15-8-9-16(12-18)21(15)20/h4-7,15-16,19H,8-12H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 306.47 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171963888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).