2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol

C11H23NOS — CID 66104733

IUPAC2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol
SMILESCC(CO)CSCCCN1CCCC1
InChIInChI=1S/C11H23NOS/c1-11(9-13)10-14-8-4-7-12-5-2-3-6-12/h11,13H,2-10H2,1H3
InChIKeyMGCAOBFLPKLZNJ-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.83
Rot. Bonds7

About 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol

2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol (PubChem CID 66104733) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol
PubChem CID66104733
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol
SMILESCC(CO)CSCCCN1CCCC1
InChIInChI=1S/C11H23NOS/c1-11(9-13)10-14-8-4-7-12-5-2-3-6-12/h11,13H,2-10H2,1H3
InChIKeyMGCAOBFLPKLZNJ-UHFFFAOYSA-N
XLogP1.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol 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 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol?
The IUPAC name of 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol (CID 66104733) is 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol?
The canonical SMILES for 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol is CC(CO)CSCCCN1CCCC1.
What is the InChIKey of 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol?
The InChIKey is MGCAOBFLPKLZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-11(9-13)10-14-8-4-7-12-5-2-3-6-12/h11,13H,2-10H2,1H3.
What are the key properties of 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol?
2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol has a molecular weight of 217.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propan-1-ol is sourced from PubChem (CID 66104733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).