4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol

C17H28OS — CID 54115498

IUPAC4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol
SMILESCc1cc(C)cc(SC(C)(C)C(C)(C)C(C)(C)O)c1
InChIInChI=1S/C17H28OS/c1-12-9-13(2)11-14(10-12)19-17(7,8)15(3,4)16(5,6)18/h9-11,18H,1-8H3
InChIKeyNKAXHOLOTKZZPJ-UHFFFAOYSA-N
MW280.48 g/mol
LogP4.97
Rot. Bonds4

About 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol

4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol (PubChem CID 54115498) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol
PubChem CID54115498
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol
SMILESCc1cc(C)cc(SC(C)(C)C(C)(C)C(C)(C)O)c1
InChIInChI=1S/C17H28OS/c1-12-9-13(2)11-14(10-12)19-17(7,8)15(3,4)16(5,6)18/h9-11,18H,1-8H3
InChIKeyNKAXHOLOTKZZPJ-UHFFFAOYSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol?
The IUPAC name of 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol (CID 54115498) is 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol.
What is the SMILES notation for 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol?
The canonical SMILES for 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol is Cc1cc(C)cc(SC(C)(C)C(C)(C)C(C)(C)O)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol?
The InChIKey is NKAXHOLOTKZZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-12-9-13(2)11-14(10-12)19-17(7,8)15(3,4)16(5,6)18/h9-11,18H,1-8H3.
What are the key properties of 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol?
4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol has a molecular weight of 280.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)sulfanyl-2,3,3,4-tetramethylpentan-2-ol is sourced from PubChem (CID 54115498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).