2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol

C13H28N2S2 — CID 167002375

IUPAC2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol
SMILESCC(C)CC1CN(CCS)C(C)CN1CCS
InChIInChI=1S/C13H28N2S2/c1-11(2)8-13-10-14(4-6-16)12(3)9-15(13)5-7-17/h11-13,16-17H,4-10H2,1-3H3
InChIKeySUCXTKXTPXFPRR-UHFFFAOYSA-N
MW276.52 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol

2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol (PubChem CID 167002375) has the molecular formula C13H28N2S2 and a molecular weight of 276.52 g/mol. Its IUPAC name is 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol
PubChem CID167002375
Molecular FormulaC13H28N2S2
Molecular Weight276.52 g/mol
Exact Mass276.17
IUPAC Name2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol
SMILESCC(C)CC1CN(CCS)C(C)CN1CCS
InChIInChI=1S/C13H28N2S2/c1-11(2)8-13-10-14(4-6-16)12(3)9-15(13)5-7-17/h11-13,16-17H,4-10H2,1-3H3
InChIKeySUCXTKXTPXFPRR-UHFFFAOYSA-N
XLogP2.27
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-2-(2-methylpropyl)-4-propylpiperazine
CID 70794935
(3R,5R)-1-(2-fluoroethyl)-5-(2-methylpropyl)pyrrolidin-3-ol
CID 99995622
4-fluoro-1-(3-fluoropropyl)-2-(2-methylpropyl)pyrrolidine
CID 163972119
(3S,5R)-1-butyl-5-(2-methylpropyl)pyrrolidin-3-ol
CID 124744564
(2S)-2-methyl-1-(4-methylhexyl)aziridine
CID 163523150
1-(2-ethylsulfonylethyl)-5-methyl-2-(2-methylpropyl)piperazine
CID 106732837
(2R)-1-[(2S,5R)-4-[(2S)-2-hydroxypropyl]-2,5-dimethylpiperazin-1-yl]propan-2-ol
CID 124524922
(2S,6S)-1,2,6-trimethyl-4-(2-methylpropyl)piperazine
CID 171515774
4-(2-aminoethyl)-1-methyl-5-(2-methylpropyl)piperazin-2-one
CID 112546735
2-methyl-1-(4-methylpentyl)-5-(2-methylpropyl)piperazine
CID 64939631
(3R,5S)-1-(2-methoxyethyl)-5-(2-methylpropyl)pyrrolidin-3-ol
CID 99995610
1-(2-ethoxyethyl)-5-methyl-2-(2-methylpropyl)piperazine
CID 64845397

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol?
The IUPAC name of 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol (CID 167002375) is 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol.
What is the SMILES notation for 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol?
The canonical SMILES for 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol is CC(C)CC1CN(CCS)C(C)CN1CCS.
What is the InChIKey of 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol?
The InChIKey is SUCXTKXTPXFPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S2/c1-11(2)8-13-10-14(4-6-16)12(3)9-15(13)5-7-17/h11-13,16-17H,4-10H2,1-3H3.
What are the key properties of 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol?
2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol has a molecular weight of 276.52 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(2-methylpropyl)-4-(2-sulfanylethyl)piperazin-1-yl]ethanethiol is sourced from PubChem (CID 167002375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).