4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol

C11H16ClNO2S — CID 142309719

IUPAC4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol
SMILESOCC1(O)CCNC1.Sc1ccc(Cl)cc1
InChIInChI=1S/C6H5ClS.C5H11NO2/c7-5-1-3-6(8)4-2-5;7-4-5(8)1-2-6-3-5/h1-4,8H;6-8H,1-4H2
InChIKeyOZDGWEXCFSWZAA-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.33
Rot. Bonds1

About 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol

4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 142309719) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID142309719
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol
SMILESOCC1(O)CCNC1.Sc1ccc(Cl)cc1
InChIInChI=1S/C6H5ClS.C5H11NO2/c7-5-1-3-6(8)4-2-5;7-4-5(8)1-2-6-3-5/h1-4,8H;6-8H,1-4H2
InChIKeyOZDGWEXCFSWZAA-UHFFFAOYSA-N
XLogP1.33
TPSA52.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol (CID 142309719) is 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol is OCC1(O)CCNC1.Sc1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is OZDGWEXCFSWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClS.C5H11NO2/c7-5-1-3-6(8)4-2-5;7-4-5(8)1-2-6-3-5/h1-4,8H;6-8H,1-4H2.
What are the key properties of 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol?
4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 261.77 g/mol, XLogP of 1.33, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenethiol;3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 142309719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).