2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol

C9H19NO2S — CID 70616864

IUPAC2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol
SMILESOC(O)CSCCCN1CCCC1
InChIInChI=1S/C9H19NO2S/c11-9(12)8-13-7-3-6-10-4-1-2-5-10/h9,11-12H,1-8H2
InChIKeyCGBHAECWNHCXNI-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.52
Rot. Bonds6

About 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol

2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol (PubChem CID 70616864) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol
PubChem CID70616864
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol
SMILESOC(O)CSCCCN1CCCC1
InChIInChI=1S/C9H19NO2S/c11-9(12)8-13-7-3-6-10-4-1-2-5-10/h9,11-12H,1-8H2
InChIKeyCGBHAECWNHCXNI-UHFFFAOYSA-N
XLogP0.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-Pyrrolidin-1-ylethylsulfanyl)ethanol
CID 43393655
1-(2-Hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol
CID 54465529
2-(3-Pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride
CID 70616863
2-[2-(1-Oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol
CID 88718127
3-[2-(3-Sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol
CID 89196642
Ethane;(3-propyl-1,3-thiazolidin-2-yl)methanediol
CID 143432463
2-(3-Pyrrolidin-1-ylpropylsulfanyl)ethanol
CID 61494391
3-(2-Pyrrolidin-1-ylethylsulfanyl)propan-1-ol
CID 66126783
3-(3-Pyrrolidin-1-ylpropylsulfanyl)propan-1-ol
CID 66127873
3-(2-Pyrrolidin-1-ylethylsulfanyl)butan-1-ol
CID 66137278
3-(3-Pyrrolidin-1-ylpropylsulfanyl)butan-1-ol
CID 66138166
2-(3-Pyrrolidin-1-ylpropylsulfanyl)propan-1-ol
CID 104086836

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol (CID 70616864) is 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol is OC(O)CSCCCN1CCCC1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol?
The InChIKey is CGBHAECWNHCXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c11-9(12)8-13-7-3-6-10-4-1-2-5-10/h9,11-12H,1-8H2.
What are the key properties of 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol?
2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol has a molecular weight of 205.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol is sourced from PubChem (CID 70616864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).