3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol

C17H26O2S — CID 46177499

IUPAC3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol
SMILESCOc1cccc(C2SCC(C)(C)C2(O)C(C)(C)C)c1
InChIInChI=1S/C17H26O2S/c1-15(2,3)17(18)14(20-11-16(17,4)5)12-8-7-9-13(10-12)19-6/h7-10,14,18H,11H2,1-6H3
InChIKeyMWQJUEIQBAVGCN-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.29
Rot. Bonds2

About 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol

3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol (PubChem CID 46177499) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol.

Molecular Properties

Compound Name3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol
PubChem CID46177499
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol
SMILESCOc1cccc(C2SCC(C)(C)C2(O)C(C)(C)C)c1
InChIInChI=1S/C17H26O2S/c1-15(2,3)17(18)14(20-11-16(17,4)5)12-8-7-9-13(10-12)19-6/h7-10,14,18H,11H2,1-6H3
InChIKeyMWQJUEIQBAVGCN-UHFFFAOYSA-N
XLogP4.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol?
The IUPAC name of 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol (CID 46177499) is 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol.
What is the SMILES notation for 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol?
The canonical SMILES for 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol is COc1cccc(C2SCC(C)(C)C2(O)C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol?
The InChIKey is MWQJUEIQBAVGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-15(2,3)17(18)14(20-11-16(17,4)5)12-8-7-9-13(10-12)19-6/h7-10,14,18H,11H2,1-6H3.
What are the key properties of 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol?
3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol has a molecular weight of 294.46 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol is sourced from PubChem (CID 46177499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).