3-(pyrrolidin-1-ylmethyl)benzenethiol

C11H15NS — CID 46785609

IUPAC3-(pyrrolidin-1-ylmethyl)benzenethiol
SMILESSc1cccc(CN2CCCC2)c1
InChIInChI=1S/C11H15NS/c13-11-5-3-4-10(8-11)9-12-6-1-2-7-12/h3-5,8,13H,1-2,6-7,9H2
InChIKeyQDVOYNRATMOAIT-UHFFFAOYSA-N
MW193.32 g/mol
LogP2.57
Rot. Bonds2

About 3-(pyrrolidin-1-ylmethyl)benzenethiol

3-(pyrrolidin-1-ylmethyl)benzenethiol (PubChem CID 46785609) has the molecular formula C11H15NS and a molecular weight of 193.32 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)benzenethiol.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)benzenethiol
PubChem CID46785609
Molecular FormulaC11H15NS
Molecular Weight193.32 g/mol
Exact Mass193.09
IUPAC Name3-(pyrrolidin-1-ylmethyl)benzenethiol
SMILESSc1cccc(CN2CCCC2)c1
InChIInChI=1S/C11H15NS/c13-11-5-3-4-10(8-11)9-12-6-1-2-7-12/h3-5,8,13H,1-2,6-7,9H2
InChIKeyQDVOYNRATMOAIT-UHFFFAOYSA-N
XLogP2.57
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
3-(azepan-1-ylmethyl)aniline
CID 6484183
4-(piperidin-1-ylmethyl)benzenethiol
CID 46785612
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1-benzylazepane
CID 10954328
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
1-benzylpyrrolidine;propane
CID 143692089

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)benzenethiol?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)benzenethiol (CID 46785609) is 3-(pyrrolidin-1-ylmethyl)benzenethiol.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)benzenethiol?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)benzenethiol is Sc1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)benzenethiol?
The InChIKey is QDVOYNRATMOAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c13-11-5-3-4-10(8-11)9-12-6-1-2-7-12/h3-5,8,13H,1-2,6-7,9H2.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)benzenethiol?
3-(pyrrolidin-1-ylmethyl)benzenethiol has a molecular weight of 193.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)benzenethiol is sourced from PubChem (CID 46785609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).