(1-benzylpiperidin-4-yl)methanethiol

C13H19NS — CID 88901626

IUPAC(1-benzylpiperidin-4-yl)methanethiol
SMILESSCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H19NS/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2
InChIKeyCNUNGQIDXRBDBO-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.83
Rot. Bonds3

About (1-benzylpiperidin-4-yl)methanethiol

(1-benzylpiperidin-4-yl)methanethiol (PubChem CID 88901626) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methanethiol.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methanethiol
PubChem CID88901626
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(1-benzylpiperidin-4-yl)methanethiol
SMILESSCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H19NS/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2
InChIKeyCNUNGQIDXRBDBO-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
1-benzyl-3-ethylpyrrolidine
CID 12648208
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]methanamine
CID 24703138
1-benzyl-N-methylpiperidin-4-amine
CID 4136128

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methanethiol?
The IUPAC name of (1-benzylpiperidin-4-yl)methanethiol (CID 88901626) is (1-benzylpiperidin-4-yl)methanethiol.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methanethiol?
The canonical SMILES for (1-benzylpiperidin-4-yl)methanethiol is SCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl)methanethiol?
The InChIKey is CNUNGQIDXRBDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2.
What are the key properties of (1-benzylpiperidin-4-yl)methanethiol?
(1-benzylpiperidin-4-yl)methanethiol has a molecular weight of 221.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methanethiol is sourced from PubChem (CID 88901626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).