5-phenyl-2-pyrrolidin-1-ylbenzenethiol

C16H17NS — CID 156814877

IUPAC5-phenyl-2-pyrrolidin-1-ylbenzenethiol
SMILESSc1cc(-c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C16H17NS/c18-16-12-14(13-6-2-1-3-7-13)8-9-15(16)17-10-4-5-11-17/h1-3,6-9,12,18H,4-5,10-11H2
InChIKeyMHZOAYTWPBBHIT-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.24
Rot. Bonds2

About 5-phenyl-2-pyrrolidin-1-ylbenzenethiol

5-phenyl-2-pyrrolidin-1-ylbenzenethiol (PubChem CID 156814877) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 5-phenyl-2-pyrrolidin-1-ylbenzenethiol.

Molecular Properties

Compound Name5-phenyl-2-pyrrolidin-1-ylbenzenethiol
PubChem CID156814877
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name5-phenyl-2-pyrrolidin-1-ylbenzenethiol
SMILESSc1cc(-c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C16H17NS/c18-16-12-14(13-6-2-1-3-7-13)8-9-15(16)17-10-4-5-11-17/h1-3,6-9,12,18H,4-5,10-11H2
InChIKeyMHZOAYTWPBBHIT-UHFFFAOYSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-phenyl-2-pyrrolidin-1-ylbenzenethiol?
The IUPAC name of 5-phenyl-2-pyrrolidin-1-ylbenzenethiol (CID 156814877) is 5-phenyl-2-pyrrolidin-1-ylbenzenethiol.
What is the SMILES notation for 5-phenyl-2-pyrrolidin-1-ylbenzenethiol?
The canonical SMILES for 5-phenyl-2-pyrrolidin-1-ylbenzenethiol is Sc1cc(-c2ccccc2)ccc1N1CCCC1.
What is the InChIKey of 5-phenyl-2-pyrrolidin-1-ylbenzenethiol?
The InChIKey is MHZOAYTWPBBHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c18-16-12-14(13-6-2-1-3-7-13)8-9-15(16)17-10-4-5-11-17/h1-3,6-9,12,18H,4-5,10-11H2.
What are the key properties of 5-phenyl-2-pyrrolidin-1-ylbenzenethiol?
5-phenyl-2-pyrrolidin-1-ylbenzenethiol has a molecular weight of 255.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-pyrrolidin-1-ylbenzenethiol is sourced from PubChem (CID 156814877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).