2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid

C16H28O6S — CID 134361241

IUPAC2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid
SMILESCOC(=O)C(C)(CC(C)(C)SC(CC(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C16H28O6S/c1-14(2,3)16(6,13(21)22-7)9-15(4,5)23-10(12(19)20)8-11(17)18/h10H,8-9H2,1-7H3,(H,17,18)(H,19,20)
InChIKeyNWPRTXJCKLXXRP-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.04
Rot. Bonds8

About 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid

2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid (PubChem CID 134361241) has the molecular formula C16H28O6S and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid
PubChem CID134361241
Molecular FormulaC16H28O6S
Molecular Weight348.46 g/mol
Exact Mass348.16
IUPAC Name2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid
SMILESCOC(=O)C(C)(CC(C)(C)SC(CC(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C16H28O6S/c1-14(2,3)16(6,13(21)22-7)9-15(4,5)23-10(12(19)20)8-11(17)18/h10H,8-9H2,1-7H3,(H,17,18)(H,19,20)
InChIKeyNWPRTXJCKLXXRP-UHFFFAOYSA-N
XLogP3.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid?
The IUPAC name of 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid (CID 134361241) is 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid.
What is the SMILES notation for 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid?
The canonical SMILES for 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid is COC(=O)C(C)(CC(C)(C)SC(CC(=O)O)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid?
The InChIKey is NWPRTXJCKLXXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6S/c1-14(2,3)16(6,13(21)22-7)9-15(4,5)23-10(12(19)20)8-11(17)18/h10H,8-9H2,1-7H3,(H,17,18)(H,19,20).
What are the key properties of 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid?
2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid has a molecular weight of 348.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid is sourced from PubChem (CID 134361241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).