2-(pyrrolidin-1-ylmethyl)benzenethiol

C11H15NS — CID 46785608

IUPAC2-(pyrrolidin-1-ylmethyl)benzenethiol
SMILESSc1ccccc1CN1CCCC1
InChIInChI=1S/C11H15NS/c13-11-6-2-1-5-10(11)9-12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-9H2
InChIKeyUBMVRJPSVCHMEX-UHFFFAOYSA-N
MW193.32 g/mol
LogP2.57
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)benzenethiol

2-(pyrrolidin-1-ylmethyl)benzenethiol (PubChem CID 46785608) has the molecular formula C11H15NS and a molecular weight of 193.32 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)benzenethiol.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)benzenethiol
PubChem CID46785608
Molecular FormulaC11H15NS
Molecular Weight193.32 g/mol
Exact Mass193.09
IUPAC Name2-(pyrrolidin-1-ylmethyl)benzenethiol
SMILESSc1ccccc1CN1CCCC1
InChIInChI=1S/C11H15NS/c13-11-6-2-1-5-10(11)9-12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-9H2
InChIKeyUBMVRJPSVCHMEX-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

1-[(2-chlorophenyl)methyl]azepane
CID 17017924
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 117314853
[2-[2-(piperidin-1-ylmethyl)phenyl]sulfanylphenyl]methanol
CID 12700538
N-(naphthalen-1-ylmethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 56809382
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
1-[(2-phenylselanylphenyl)methyl]pyrrolidine
CID 19020994
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-[(2,3-dichlorophenyl)methyl]azetidine
CID 131042479
[2-(azetidin-1-ylmethyl)phenyl]boronic acid
CID 175402198
1-(naphthalen-1-ylmethyl)-1,5-diazocane
CID 62369644

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)benzenethiol?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)benzenethiol (CID 46785608) is 2-(pyrrolidin-1-ylmethyl)benzenethiol.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)benzenethiol?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)benzenethiol is Sc1ccccc1CN1CCCC1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)benzenethiol?
The InChIKey is UBMVRJPSVCHMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c13-11-6-2-1-5-10(11)9-12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-9H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)benzenethiol?
2-(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 2-(pyrrolidin-1-ylmethyl)benzenethiol is sourced from PubChem (CID 46785608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).