3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol

C11H14FNS — CID 91656590

IUPAC3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
SMILESFc1cc(S)ccc1CN1CCCC1
InChIInChI=1S/C11H14FNS/c12-11-7-10(14)4-3-9(11)8-13-5-1-2-6-13/h3-4,7,14H,1-2,5-6,8H2
InChIKeyCZRMNANRNFELNP-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.71
Rot. Bonds2

About 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol

3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol (PubChem CID 91656590) has the molecular formula C11H14FNS and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol.

Molecular Properties

Compound Name3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
PubChem CID91656590
Molecular FormulaC11H14FNS
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
SMILESFc1cc(S)ccc1CN1CCCC1
InChIInChI=1S/C11H14FNS/c12-11-7-10(14)4-3-9(11)8-13-5-1-2-6-13/h3-4,7,14H,1-2,5-6,8H2
InChIKeyCZRMNANRNFELNP-UHFFFAOYSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.71
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

4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117373719
4-(piperidin-1-ylmethyl)benzenethiol
CID 46785612
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
1-[[2-fluoro-4-(pyrrolidin-2-ylmethyl)phenyl]methyl]piperidine
CID 117443093
1-[[4-(2,2-dimethylpropyl)-3-fluorophenyl]methyl]piperidine
CID 169075487
4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]methanamine
CID 18071220
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-fluoro-4-pyrrolidin-2-ylphenyl)methyl]piperidine
CID 117411013
1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117444331
3-(pyrrolidin-1-ylmethyl)benzenethiol
CID 46785609

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol?
The IUPAC name of 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol (CID 91656590) is 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol.
What is the SMILES notation for 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol?
The canonical SMILES for 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol is Fc1cc(S)ccc1CN1CCCC1.
What is the InChIKey of 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol?
The InChIKey is CZRMNANRNFELNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNS/c12-11-7-10(14)4-3-9(11)8-13-5-1-2-6-13/h3-4,7,14H,1-2,5-6,8H2.
What are the key properties of 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol?
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol has a molecular weight of 211.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol is sourced from PubChem (CID 91656590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).