(3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol

C10H17NOS — CID 166678874

IUPAC(3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol
SMILESC[C@H](C#CS)OC1CCN(C)CC1
InChIInChI=1S/C10H17NOS/c1-9(5-8-13)12-10-3-6-11(2)7-4-10/h9-10,13H,3-4,6-7H2,1-2H3/t9-/m1/s1
InChIKeyTVUWEPAYWWGMGY-SECBINFHSA-N
MW199.32 g/mol
LogP1.38
Rot. Bonds2

About (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol

(3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol (PubChem CID 166678874) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol.

Molecular Properties

Compound Name(3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol
PubChem CID166678874
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name(3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol
SMILESC[C@H](C#CS)OC1CCN(C)CC1
InChIInChI=1S/C10H17NOS/c1-9(5-8-13)12-10-3-6-11(2)7-4-10/h9-10,13H,3-4,6-7H2,1-2H3/t9-/m1/s1
InChIKeyTVUWEPAYWWGMGY-SECBINFHSA-N
XLogP1.38
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-iodoethoxy)-1-methylpiperidine
CID 155007937
2-(1-methylpiperidin-4-yl)oxybutan-1-amine
CID 62443264
N-methyl-2-(1-methylpiperidin-4-yl)oxybutan-1-amine
CID 62441247
(1-methylpiperidin-4-yl) 2-sulfanylpropanoate
CID 107018228
2-(1-methylpiperidin-4-yl)oxy-N-propylpropan-1-amine
CID 62441062
N,2-dimethyl-3-(1-methylpiperidin-4-yl)oxypropan-1-amine
CID 114998676
1-(2-methylhexyl)-4-[(2R)-5-methylhex-3-yn-2-yl]oxypiperidine
CID 170063115
(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate
CID 13371161
ethane;1-methyl-4-(2-methyl-1-phenylpropoxy)piperidine;propane
CID 143176394
4-methoxy-1-methylazepane
CID 22967045
1-methylpiperidine-4-carbonitrile
CID 11789206
ethane;3-methoxy-1-methylpyrrolidine;propan-2-ol
CID 168976522

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol?
The IUPAC name of (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol (CID 166678874) is (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol.
What is the SMILES notation for (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol?
The canonical SMILES for (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol is C[C@H](C#CS)OC1CCN(C)CC1.
What is the InChIKey of (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol?
The InChIKey is TVUWEPAYWWGMGY-SECBINFHSA-N. The full InChI is InChI=1S/C10H17NOS/c1-9(5-8-13)12-10-3-6-11(2)7-4-10/h9-10,13H,3-4,6-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol?
(3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol has a molecular weight of 199.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-methylpiperidin-4-yl)oxybut-1-yne-1-thiol is sourced from PubChem (CID 166678874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).