2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid

C10H18O4S — CID 88800528

IUPAC2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid
SMILESCCCCC(C)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-5-6-10(3,9(13)14)15-7(2)8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyQRSPRANNWXJCPD-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.23
Rot. Bonds7

About 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid

2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid (PubChem CID 88800528) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid.

Molecular Properties

Compound Name2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid
PubChem CID88800528
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid
SMILESCCCCC(C)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-5-6-10(3,9(13)14)15-7(2)8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyQRSPRANNWXJCPD-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid?
The IUPAC name of 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid (CID 88800528) is 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid.
What is the SMILES notation for 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid?
The canonical SMILES for 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid is CCCCC(C)(SC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid?
The InChIKey is QRSPRANNWXJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-5-6-10(3,9(13)14)15-7(2)8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid?
2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid has a molecular weight of 234.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylsulfanyl)-2-methylhexanoic acid is sourced from PubChem (CID 88800528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).