1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one

C13H26N2OS2 — CID 57289778

IUPAC1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one
SMILESCN1CCN(C(=O)CCCCC(S)CCS)CC1
InChIInChI=1S/C13H26N2OS2/c1-14-7-9-15(10-8-14)13(16)5-3-2-4-12(18)6-11-17/h12,17-18H,2-11H2,1H3
InChIKeyFYLWFWIKAAQDBN-UHFFFAOYSA-N
MW290.50 g/mol
LogP1.94
Rot. Bonds7

About 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one

1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one (PubChem CID 57289778) has the molecular formula C13H26N2OS2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one
PubChem CID57289778
Molecular FormulaC13H26N2OS2
Molecular Weight290.50 g/mol
Exact Mass290.15
IUPAC Name1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one
SMILESCN1CCN(C(=O)CCCCC(S)CCS)CC1
InChIInChI=1S/C13H26N2OS2/c1-14-7-9-15(10-8-14)13(16)5-3-2-4-12(18)6-11-17/h12,17-18H,2-11H2,1H3
InChIKeyFYLWFWIKAAQDBN-UHFFFAOYSA-N
XLogP1.94
TPSA23.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one (CID 57289778) is 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one is CN1CCN(C(=O)CCCCC(S)CCS)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one?
The InChIKey is FYLWFWIKAAQDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS2/c1-14-7-9-15(10-8-14)13(16)5-3-2-4-12(18)6-11-17/h12,17-18H,2-11H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one?
1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one has a molecular weight of 290.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-6,8-bis(sulfanyl)octan-1-one is sourced from PubChem (CID 57289778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).