1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine

C12H24N2OS — CID 126759774

IUPAC1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(SC2CCOCC2)CC1
InChIInChI=1S/C12H24N2OS/c1-11(2)13-5-7-14(8-6-13)16-12-3-9-15-10-4-12/h11-12H,3-10H2,1-2H3
InChIKeyYYMCMAGPQJFFTC-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.84
Rot. Bonds3

About 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine

1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine (PubChem CID 126759774) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine
PubChem CID126759774
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(SC2CCOCC2)CC1
InChIInChI=1S/C12H24N2OS/c1-11(2)13-5-7-14(8-6-13)16-12-3-9-15-10-4-12/h11-12H,3-10H2,1-2H3
InChIKeyYYMCMAGPQJFFTC-UHFFFAOYSA-N
XLogP1.84
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine?
The IUPAC name of 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine (CID 126759774) is 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine?
The canonical SMILES for 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine is CC(C)N1CCN(SC2CCOCC2)CC1.
What is the InChIKey of 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine?
The InChIKey is YYMCMAGPQJFFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-11(2)13-5-7-14(8-6-13)16-12-3-9-15-10-4-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine?
1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine has a molecular weight of 244.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylsulfanyl)-4-propan-2-ylpiperazine is sourced from PubChem (CID 126759774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).