4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol

C13H19NS — CID 97294059

IUPAC4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
SMILESC[C@@H]1CCCCN1Cc1ccc(S)cc1
InChIInChI=1S/C13H19NS/c1-11-4-2-3-9-14(11)10-12-5-7-13(15)8-6-12/h5-8,11,15H,2-4,9-10H2,1H3/t11-/m1/s1
InChIKeyMJQOWYXHYSSXKQ-LLVKDONJSA-N
MW221.37 g/mol
LogP3.35
Rot. Bonds2

About 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol

4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol (PubChem CID 97294059) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol.

Molecular Properties

Compound Name4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
PubChem CID97294059
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
SMILESC[C@@H]1CCCCN1Cc1ccc(S)cc1
InChIInChI=1S/C13H19NS/c1-11-4-2-3-9-14(11)10-12-5-7-13(15)8-6-12/h5-8,11,15H,2-4,9-10H2,1H3/t11-/m1/s1
InChIKeyMJQOWYXHYSSXKQ-LLVKDONJSA-N
XLogP3.35
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.35
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-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
2-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135679
1-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanol
CID 82165998
1-(furan-3-ylmethyl)-2-methylpiperidine
CID 131067183
[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970904
2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 86990672
2-methoxy-5-[[(2S)-2-methylpiperidin-1-yl]methyl]pyridine
CID 95789080
N-ethyl-2-[4-[(2-methylazepan-1-yl)methyl]phenyl]propan-1-amine
CID 105347840
1-[(3,5-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 23566973
N-ethyl-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]ethanamine
CID 105346402
1,1-diethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047114

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol?
The IUPAC name of 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol (CID 97294059) is 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol.
What is the SMILES notation for 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol?
The canonical SMILES for 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol is C[C@@H]1CCCCN1Cc1ccc(S)cc1.
What is the InChIKey of 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol?
The InChIKey is MJQOWYXHYSSXKQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-4-2-3-9-14(11)10-12-5-7-13(15)8-6-12/h5-8,11,15H,2-4,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol?
4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol has a molecular weight of 221.37 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol is sourced from PubChem (CID 97294059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).