2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid

C21H34O3S — CID 143885942

IUPAC2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid
SMILESCCC(C)(C(C)(C)O)C(C)(CC)C(C)(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C21H34O3S/c1-9-20(7,18(3,4)24)21(8,10-2)19(5,6)25-16-14-12-11-13-15(16)17(22)23/h11-14,24H,9-10H2,1-8H3,(H,22,23)
InChIKeyURITUIIIQHNEPO-UHFFFAOYSA-N
MW366.57 g/mol
LogP5.86
Rot. Bonds8

About 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid

2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid (PubChem CID 143885942) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid
PubChem CID143885942
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid
SMILESCCC(C)(C(C)(C)O)C(C)(CC)C(C)(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C21H34O3S/c1-9-20(7,18(3,4)24)21(8,10-2)19(5,6)25-16-14-12-11-13-15(16)17(22)23/h11-14,24H,9-10H2,1-8H3,(H,22,23)
InChIKeyURITUIIIQHNEPO-UHFFFAOYSA-N
XLogP5.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid (CID 143885942) is 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid is CCC(C)(C(C)(C)O)C(C)(CC)C(C)(C)Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid?
The InChIKey is URITUIIIQHNEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-9-20(7,18(3,4)24)21(8,10-2)19(5,6)25-16-14-12-11-13-15(16)17(22)23/h11-14,24H,9-10H2,1-8H3,(H,22,23).
What are the key properties of 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid?
2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid has a molecular weight of 366.57 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 143885942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).