ethane;(1-methylpiperazin-2-yl)methanethiol

C8H20N2S — CID 171068891

IUPACethane;(1-methylpiperazin-2-yl)methanethiol
SMILESCC.CN1CCNCC1CS
InChIInChI=1S/C6H14N2S.C2H6/c1-8-3-2-7-4-6(8)5-9;1-2/h6-7,9H,2-5H2,1H3;1-2H3
InChIKeyKZMMEYHVZKLYCH-UHFFFAOYSA-N
MW176.33 g/mol
LogP0.85
Rot. Bonds1

About ethane;(1-methylpiperazin-2-yl)methanethiol

ethane;(1-methylpiperazin-2-yl)methanethiol (PubChem CID 171068891) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is ethane;(1-methylpiperazin-2-yl)methanethiol.

Molecular Properties

Compound Nameethane;(1-methylpiperazin-2-yl)methanethiol
PubChem CID171068891
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Nameethane;(1-methylpiperazin-2-yl)methanethiol
SMILESCC.CN1CCNCC1CS
InChIInChI=1S/C6H14N2S.C2H6/c1-8-3-2-7-4-6(8)5-9;1-2/h6-7,9H,2-5H2,1H3;1-2H3
InChIKeyKZMMEYHVZKLYCH-UHFFFAOYSA-N
XLogP0.85
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-methylpiperazin-2-yl]methanol
CID 51669493
[(2R)-1-methylpiperazin-2-yl]methanol;dihydrochloride
CID 68807416
(1-methylpiperazin-2-yl)methanol;dihydrochloride
CID 57481582
N-ethyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine
CID 83828882
(2S)-2-(2-fluoroethyl)-1-methylpiperazine
CID 124660399
2-(methoxymethyl)-1-methylpiperazine;hydrochloride
CID 178190513
1-methyl-2-prop-2-enylpiperazine
CID 22918318
1-(1-methylpiperazin-2-yl)propan-2-amine
CID 116941733
(1-methylpiperazin-2-yl)methanesulfonamide
CID 139343232
3-methyl-1-(1-methylpiperazin-2-yl)butan-2-amine
CID 116941732
(1-methylpiperazin-2-yl)methyl dihydrogen phosphate
CID 68639832
3-methyl-1-(1-methylpiperazin-2-yl)butan-2-one
CID 116920060

Frequently Asked Questions

What is the IUPAC name of ethane;(1-methylpiperazin-2-yl)methanethiol?
The IUPAC name of ethane;(1-methylpiperazin-2-yl)methanethiol (CID 171068891) is ethane;(1-methylpiperazin-2-yl)methanethiol.
What is the SMILES notation for ethane;(1-methylpiperazin-2-yl)methanethiol?
The canonical SMILES for ethane;(1-methylpiperazin-2-yl)methanethiol is CC.CN1CCNCC1CS.
What is the InChIKey of ethane;(1-methylpiperazin-2-yl)methanethiol?
The InChIKey is KZMMEYHVZKLYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S.C2H6/c1-8-3-2-7-4-6(8)5-9;1-2/h6-7,9H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;(1-methylpiperazin-2-yl)methanethiol?
ethane;(1-methylpiperazin-2-yl)methanethiol has a molecular weight of 176.33 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methylpiperazin-2-yl)methanethiol is sourced from PubChem (CID 171068891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).