ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide

C24H55NO3S — CID 156877303

IUPACethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide
SMILESCC.CC.CC.CC1CCNCC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1
InChIInChI=1S/C6H13N.C6H12O2S.C6H12O.3C2H6/c1-6-2-4-7-5-3-6;1-6-2-4-9(7,8)5-3-6;1-6-2-4-7-5-3-6;3*1-2/h6-7H,2-5H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;3*1-2H3
InChIKeyZIRCZWXVMPHNKE-UHFFFAOYSA-N
MW437.78 g/mol
LogP6.35
Rot. Bonds

About ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide

ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide (PubChem CID 156877303) has the molecular formula C24H55NO3S and a molecular weight of 437.78 g/mol. Its IUPAC name is ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide.

Molecular Properties

Compound Nameethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide
PubChem CID156877303
Molecular FormulaC24H55NO3S
Molecular Weight437.78 g/mol
Exact Mass437.39
IUPAC Nameethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide
SMILESCC.CC.CC.CC1CCNCC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1
InChIInChI=1S/C6H13N.C6H12O2S.C6H12O.3C2H6/c1-6-2-4-7-5-3-6;1-6-2-4-9(7,8)5-3-6;1-6-2-4-7-5-3-6;3*1-2/h6-7H,2-5H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;3*1-2H3
InChIKeyZIRCZWXVMPHNKE-UHFFFAOYSA-N
XLogP6.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.78
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide?
The IUPAC name of ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide (CID 156877303) is ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide.
What is the SMILES notation for ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide?
The canonical SMILES for ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide is CC.CC.CC.CC1CCNCC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.
What is the InChIKey of ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide?
The InChIKey is ZIRCZWXVMPHNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C6H12O2S.C6H12O.3C2H6/c1-6-2-4-7-5-3-6;1-6-2-4-9(7,8)5-3-6;1-6-2-4-7-5-3-6;3*1-2/h6-7H,2-5H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;3*1-2H3.
What are the key properties of ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide?
ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide has a molecular weight of 437.78 g/mol, XLogP of 6.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyloxane;4-methylpiperidine;4-methylthiane 1,1-dioxide is sourced from PubChem (CID 156877303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).