4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide

C10H22INOS — CID 126476109

IUPAC4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide
SMILESCC(C)CC[N+]1(C)CCS(=O)CC1.[I-]
InChIInChI=1S/C10H22NOS.HI/c1-10(2)4-5-11(3)6-8-13(12)9-7-11;/h10H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyLXTGKJXKMKLTHL-UHFFFAOYSA-M
MW331.26 g/mol
LogP-1.75
Rot. Bonds3

About 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide

4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide (PubChem CID 126476109) has the molecular formula C10H22INOS and a molecular weight of 331.26 g/mol. Its IUPAC name is 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide.

Molecular Properties

Compound Name4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide
PubChem CID126476109
Molecular FormulaC10H22INOS
Molecular Weight331.26 g/mol
Exact Mass331.05
IUPAC Name4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide
SMILESCC(C)CC[N+]1(C)CCS(=O)CC1.[I-]
InChIInChI=1S/C10H22NOS.HI/c1-10(2)4-5-11(3)6-8-13(12)9-7-11;/h10H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyLXTGKJXKMKLTHL-UHFFFAOYSA-M
XLogP-1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide?
The IUPAC name of 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide (CID 126476109) is 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide.
What is the SMILES notation for 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide?
The canonical SMILES for 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide is CC(C)CC[N+]1(C)CCS(=O)CC1.[I-].
What is the InChIKey of 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide?
The InChIKey is LXTGKJXKMKLTHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NOS.HI/c1-10(2)4-5-11(3)6-8-13(12)9-7-11;/h10H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide?
4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide has a molecular weight of 331.26 g/mol, XLogP of -1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide is sourced from PubChem (CID 126476109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).