[(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol

C8H18N2S2 — CID 125498897

IUPAC[(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol
SMILESCN1C[C@H](CS)N(C)C[C@@H]1CS
InChIInChI=1S/C8H18N2S2/c1-9-3-8(6-12)10(2)4-7(9)5-11/h7-8,11-12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyPEOQKTQEJNDRBV-HTQZYQBOSA-N
MW206.38 g/mol
LogP0.46
Rot. Bonds2

About [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol

[(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol (PubChem CID 125498897) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol.

Molecular Properties

Compound Name[(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol
PubChem CID125498897
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Name[(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol
SMILESCN1C[C@H](CS)N(C)C[C@@H]1CS
InChIInChI=1S/C8H18N2S2/c1-9-3-8(6-12)10(2)4-7(9)5-11/h7-8,11-12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyPEOQKTQEJNDRBV-HTQZYQBOSA-N
XLogP0.46
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol?
The IUPAC name of [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol (CID 125498897) is [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol.
What is the SMILES notation for [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol?
The canonical SMILES for [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol is CN1C[C@H](CS)N(C)C[C@@H]1CS.
What is the InChIKey of [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol?
The InChIKey is PEOQKTQEJNDRBV-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H18N2S2/c1-9-3-8(6-12)10(2)4-7(9)5-11/h7-8,11-12H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol?
[(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol has a molecular weight of 206.38 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-1,4-dimethyl-5-(sulfanylmethyl)piperazin-2-yl]methanethiol is sourced from PubChem (CID 125498897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).