1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine

C10H20N2O3S2 — CID 146388997

IUPAC1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine
SMILESCSN1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C10H20N2O3S2/c1-16-11-4-6-12(7-5-11)17(13,14)10-2-8-15-9-3-10/h10H,2-9H2,1H3
InChIKeyHADYKEDYPZLBHB-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.39
Rot. Bonds3

About 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine

1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine (PubChem CID 146388997) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine
PubChem CID146388997
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine
SMILESCSN1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C10H20N2O3S2/c1-16-11-4-6-12(7-5-11)17(13,14)10-2-8-15-9-3-10/h10H,2-9H2,1H3
InChIKeyHADYKEDYPZLBHB-UHFFFAOYSA-N
XLogP0.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine?
The IUPAC name of 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine (CID 146388997) is 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine.
What is the SMILES notation for 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine?
The canonical SMILES for 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine is CSN1CCN(S(=O)(=O)C2CCOCC2)CC1.
What is the InChIKey of 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine?
The InChIKey is HADYKEDYPZLBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-16-11-4-6-12(7-5-11)17(13,14)10-2-8-15-9-3-10/h10H,2-9H2,1H3.
What are the key properties of 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine?
1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine has a molecular weight of 280.41 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine is sourced from PubChem (CID 146388997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).