1-methylsulfanylpiperidine-4-thiol

C6H13NS2 — CID 123287750

IUPAC1-methylsulfanylpiperidine-4-thiol
SMILESCSN1CCC(S)CC1
InChIInChI=1S/C6H13NS2/c1-9-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
InChIKeyBBKJYKONMHWFBF-UHFFFAOYSA-N
MW163.31 g/mol
LogP1.66
Rot. Bonds1

About 1-methylsulfanylpiperidine-4-thiol

1-methylsulfanylpiperidine-4-thiol (PubChem CID 123287750) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is 1-methylsulfanylpiperidine-4-thiol.

Molecular Properties

Compound Name1-methylsulfanylpiperidine-4-thiol
PubChem CID123287750
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Name1-methylsulfanylpiperidine-4-thiol
SMILESCSN1CCC(S)CC1
InChIInChI=1S/C6H13NS2/c1-9-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
InChIKeyBBKJYKONMHWFBF-UHFFFAOYSA-N
XLogP1.66
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N,N-dimethyl-1-methylsulfanylpyrrolidin-3-amine
CID 129226195
1-(4-sulfanylpiperidin-1-yl)ethanone
CID 91167607
[(3R)-1-methylsulfanylpyrrolidin-3-yl]methanol
CID 134460596
1-methylsulfonylpiperidine-4-thiol
CID 130490648
N-(2-methoxyethyl)-N-methyl-1-methylsulfanylpiperidin-4-amine
CID 145040316
1-methylsulfanyl-3-methylsulfonylpyrrolidine
CID 166650519
1-(2,2-dimethylpropyl)piperidine-4-thiol
CID 137454957
4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine
CID 166656776
ethane;1-methylpyrrolidine-3-thiol
CID 155717252
4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide
CID 143218559
N-(2-hydroxypropyl)-N-methyl-1-methylsulfanylpiperidine-4-carboxamide
CID 138607900
2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 123849326

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpiperidine-4-thiol?
The IUPAC name of 1-methylsulfanylpiperidine-4-thiol (CID 123287750) is 1-methylsulfanylpiperidine-4-thiol.
What is the SMILES notation for 1-methylsulfanylpiperidine-4-thiol?
The canonical SMILES for 1-methylsulfanylpiperidine-4-thiol is CSN1CCC(S)CC1.
What is the InChIKey of 1-methylsulfanylpiperidine-4-thiol?
The InChIKey is BBKJYKONMHWFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS2/c1-9-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3.
What are the key properties of 1-methylsulfanylpiperidine-4-thiol?
1-methylsulfanylpiperidine-4-thiol has a molecular weight of 163.31 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpiperidine-4-thiol is sourced from PubChem (CID 123287750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).