3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol

C8H14N2S — CID 166890516

IUPAC3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol
SMILESC[C@H]1CN[C@@H](C#CCS)CN1
InChIInChI=1S/C8H14N2S/c1-7-5-10-8(6-9-7)3-2-4-11/h7-11H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyLGZLFEVUSCAQTN-YUMQZZPRSA-N
MW170.28 g/mol
LogP-0.13
Rot. Bonds

About 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol

3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol (PubChem CID 166890516) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol
PubChem CID166890516
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol
SMILESC[C@H]1CN[C@@H](C#CCS)CN1
InChIInChI=1S/C8H14N2S/c1-7-5-10-8(6-9-7)3-2-4-11/h7-11H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyLGZLFEVUSCAQTN-YUMQZZPRSA-N
XLogP-0.13
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
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

2,5-dimethylpiperazine;methanethiol
CID 170737896
(2R,5S)-2-ethyl-5-methylpiperazine
CID 56973373
(5S)-2,5-dimethyl-1,4-diazepane
CID 143410890
2,5-dimethyl-1,4,7-triazonane
CID 66663266
(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13-pentazacyclopentadecane
CID 70323374
5-methylpiperazin-2-ol;hydrochloride
CID 174721489
methanidyl-methyl-(5-methylpyrrolidin-3-yl)azanium
CID 88554103
(1R,4S,7R,12S,15R)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.5.0]icosane
CID 143273586
2-hexyl-5-methylpiperazine
CID 153393891
tris(2-methylaziridine);propanoic acid
CID 175600727
(2R,6S)-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydropyrazino[2,3-b]pyrazine
CID 23279031
(2S,4aR,6S,8aS)-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydropyrazino[2,3-b]pyrazine
CID 23279569

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol?
The IUPAC name of 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol (CID 166890516) is 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol is C[C@H]1CN[C@@H](C#CCS)CN1.
What is the InChIKey of 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol?
The InChIKey is LGZLFEVUSCAQTN-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H14N2S/c1-7-5-10-8(6-9-7)3-2-4-11/h7-11H,4-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol?
3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol has a molecular weight of 170.28 g/mol, XLogP of -0.13, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-methylpiperazin-2-yl]prop-2-yne-1-thiol is sourced from PubChem (CID 166890516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).