(3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione

C7H13NOS2 — CID 14805940

IUPAC(3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione
SMILESCO[C@H]1C(=S)NCC[C@@H]1SC
InChIInChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1
InChIKeyWAIYDYWEOBJBFR-NTSWFWBYSA-N
MW191.32 g/mol
LogP1.05
Rot. Bonds2

About (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione

(3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione (PubChem CID 14805940) has the molecular formula C7H13NOS2 and a molecular weight of 191.32 g/mol. Its IUPAC name is (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione.

Molecular Properties

Compound Name(3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione
PubChem CID14805940
Molecular FormulaC7H13NOS2
Molecular Weight191.32 g/mol
Exact Mass191.04
IUPAC Name(3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione
SMILESCO[C@H]1C(=S)NCC[C@@H]1SC
InChIInChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1
InChIKeyWAIYDYWEOBJBFR-NTSWFWBYSA-N
XLogP1.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione?
The IUPAC name of (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione (CID 14805940) is (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione.
What is the SMILES notation for (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione?
The canonical SMILES for (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione is CO[C@H]1C(=S)NCC[C@@H]1SC.
What is the InChIKey of (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione?
The InChIKey is WAIYDYWEOBJBFR-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1.
What are the key properties of (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione?
(3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione has a molecular weight of 191.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methoxy-4-methylsulfanylpiperidine-2-thione is sourced from PubChem (CID 14805940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).