methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane

C12H26N2O2S — CID 88915705

IUPACmethylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane
SMILESC=S(=O)(CCCOC(C)C)N1CCN(C)CC1
InChIInChI=1S/C12H26N2O2S/c1-12(2)16-10-5-11-17(4,15)14-8-6-13(3)7-9-14/h12H,4-11H2,1-3H3
InChIKeyVYVCOKFHMSNFLR-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.68
Rot. Bonds6

About methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane

methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane (PubChem CID 88915705) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane.

Molecular Properties

Compound Namemethylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane
PubChem CID88915705
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Namemethylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane
SMILESC=S(=O)(CCCOC(C)C)N1CCN(C)CC1
InChIInChI=1S/C12H26N2O2S/c1-12(2)16-10-5-11-17(4,15)14-8-6-13(3)7-9-14/h12H,4-11H2,1-3H3
InChIKeyVYVCOKFHMSNFLR-UHFFFAOYSA-N
XLogP0.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane?
The IUPAC name of methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane (CID 88915705) is methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane.
What is the SMILES notation for methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane?
The canonical SMILES for methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane is C=S(=O)(CCCOC(C)C)N1CCN(C)CC1.
What is the InChIKey of methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane?
The InChIKey is VYVCOKFHMSNFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-12(2)16-10-5-11-17(4,15)14-8-6-13(3)7-9-14/h12H,4-11H2,1-3H3.
What are the key properties of methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane?
methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane has a molecular weight of 262.42 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-(4-methylpiperazin-1-yl)-oxo-(3-propan-2-yloxypropyl)-λ6-sulfane is sourced from PubChem (CID 88915705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).