2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid

C8H16O3S — CID 66102840

IUPAC2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
SMILESCCC(SCC(C)CO)C(=O)O
InChIInChI=1S/C8H16O3S/c1-3-7(8(10)11)12-5-6(2)4-9/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyNSUBEJBPHWDPPR-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.21
Rot. Bonds6

About 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid

2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid (PubChem CID 66102840) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
PubChem CID66102840
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
SMILESCCC(SCC(C)CO)C(=O)O
InChIInChI=1S/C8H16O3S/c1-3-7(8(10)11)12-5-6(2)4-9/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyNSUBEJBPHWDPPR-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid (CID 66102840) is 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid is CCC(SCC(C)CO)C(=O)O.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid?
The InChIKey is NSUBEJBPHWDPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-7(8(10)11)12-5-6(2)4-9/h6-7,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid?
2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid has a molecular weight of 192.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid is sourced from PubChem (CID 66102840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).