[3-(piperidin-1-ylmethyl)phenyl]methanethiol

C13H19NS — CID 57304905

IUPAC[3-(piperidin-1-ylmethyl)phenyl]methanethiol
SMILESSCc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C13H19NS/c15-11-13-6-4-5-12(9-13)10-14-7-2-1-3-8-14/h4-6,9,15H,1-3,7-8,10-11H2
InChIKeyKFWBKCUSCKCKDY-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.10
Rot. Bonds3

About [3-(piperidin-1-ylmethyl)phenyl]methanethiol

[3-(piperidin-1-ylmethyl)phenyl]methanethiol (PubChem CID 57304905) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is [3-(piperidin-1-ylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[3-(piperidin-1-ylmethyl)phenyl]methanethiol
PubChem CID57304905
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name[3-(piperidin-1-ylmethyl)phenyl]methanethiol
SMILESSCc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C13H19NS/c15-11-13-6-4-5-12(9-13)10-14-7-2-1-3-8-14/h4-6,9,15H,1-3,7-8,10-11H2
InChIKeyKFWBKCUSCKCKDY-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.10
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-(pyrrolidin-1-ylmethyl)benzenethiol
CID 46785609
3-(azepan-1-ylmethyl)aniline
CID 6484183
1-benzylazepane
CID 10954328
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 62438354
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine
CID 23276093
2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol
CID 155953139
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropan-1-amine
CID 84793946

Frequently Asked Questions

What is the IUPAC name of [3-(piperidin-1-ylmethyl)phenyl]methanethiol?
The IUPAC name of [3-(piperidin-1-ylmethyl)phenyl]methanethiol (CID 57304905) is [3-(piperidin-1-ylmethyl)phenyl]methanethiol.
What is the SMILES notation for [3-(piperidin-1-ylmethyl)phenyl]methanethiol?
The canonical SMILES for [3-(piperidin-1-ylmethyl)phenyl]methanethiol is SCc1cccc(CN2CCCCC2)c1.
What is the InChIKey of [3-(piperidin-1-ylmethyl)phenyl]methanethiol?
The InChIKey is KFWBKCUSCKCKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c15-11-13-6-4-5-12(9-13)10-14-7-2-1-3-8-14/h4-6,9,15H,1-3,7-8,10-11H2.
What are the key properties of [3-(piperidin-1-ylmethyl)phenyl]methanethiol?
[3-(piperidin-1-ylmethyl)phenyl]methanethiol has a molecular weight of 221.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(piperidin-1-ylmethyl)phenyl]methanethiol is sourced from PubChem (CID 57304905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).