(2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid

C9H18O3S — CID 118144636

IUPAC(2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid
SMILESC[C@@H](CSCCCCCO)C(=O)O
InChIInChI=1S/C9H18O3S/c1-8(9(11)12)7-13-6-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyGRKBGDPIDGWMHG-QMMMGPOBSA-N
MW206.31 g/mol
LogP1.60
Rot. Bonds8

About (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid

(2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid (PubChem CID 118144636) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid
PubChem CID118144636
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name(2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid
SMILESC[C@@H](CSCCCCCO)C(=O)O
InChIInChI=1S/C9H18O3S/c1-8(9(11)12)7-13-6-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyGRKBGDPIDGWMHG-QMMMGPOBSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid (CID 118144636) is (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid is C[C@@H](CSCCCCCO)C(=O)O.
What is the InChIKey of (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid?
The InChIKey is GRKBGDPIDGWMHG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(9(11)12)7-13-6-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid?
(2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-hydroxypentylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 118144636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).