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

C9H20ClNO2S — CID 70616863

IUPAC2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride
SMILESCl.OC(O)CSCCCN1CCCC1
InChIInChI=1S/C9H19NO2S.ClH/c11-9(12)8-13-7-3-6-10-4-1-2-5-10;/h9,11-12H,1-8H2;1H
InChIKeyXMQOUZQTZMGOMT-UHFFFAOYSA-N
MW241.78 g/mol
LogP0.94
Rot. Bonds6

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

2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride (PubChem CID 70616863) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride
PubChem CID70616863
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC Name2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride
SMILESCl.OC(O)CSCCCN1CCCC1
InChIInChI=1S/C9H19NO2S.ClH/c11-9(12)8-13-7-3-6-10-4-1-2-5-10;/h9,11-12H,1-8H2;1H
InChIKeyXMQOUZQTZMGOMT-UHFFFAOYSA-N
XLogP0.94
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.78
LogP ≤ 50.94
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'}

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Related Compounds

2-(2-Pyrrolidin-1-ylethylsulfanyl)ethanol
CID 43393655
1-(2-Hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 70616862
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
2-(3-Pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol
CID 70616864
2-(3-Pyrrolidin-1-ylpropylsulfanyl)propan-1-ol
CID 104086836
2-(1-Methylpyrrolidin-3-yl)sulfanylpropan-1-ol
CID 116852617

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride (CID 70616863) is 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride is Cl.OC(O)CSCCCN1CCCC1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride?
The InChIKey is XMQOUZQTZMGOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S.ClH/c11-9(12)8-13-7-3-6-10-4-1-2-5-10;/h9,11-12H,1-8H2;1H.
What are the key properties of 2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride?
2-(3-pyrrolidin-1-ylpropylsulfanyl)ethane-1,1-diol;hydrochloride has a molecular weight of 241.78 g/mol, XLogP of 0.94, 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;hydrochloride is sourced from PubChem (CID 70616863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).