4-octadecyl-1,4-thiazinane 1,1-dioxide

C22H45NO2S — CID 91719440

IUPAC4-octadecyl-1,4-thiazinane 1,1-dioxide
SMILESCCCCCCCCCCCCCCCCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C22H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-26(24,25)22-20-23/h2-22H2,1H3
InChIKeyXVZCWYVJPRTNMJ-UHFFFAOYSA-N
MW387.67 g/mol
LogP5.98
Rot. Bonds17

About 4-octadecyl-1,4-thiazinane 1,1-dioxide

4-octadecyl-1,4-thiazinane 1,1-dioxide (PubChem CID 91719440) has the molecular formula C22H45NO2S and a molecular weight of 387.67 g/mol. Its IUPAC name is 4-octadecyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-octadecyl-1,4-thiazinane 1,1-dioxide
PubChem CID91719440
Molecular FormulaC22H45NO2S
Molecular Weight387.67 g/mol
Exact Mass387.32
IUPAC Name4-octadecyl-1,4-thiazinane 1,1-dioxide
SMILESCCCCCCCCCCCCCCCCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C22H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-26(24,25)22-20-23/h2-22H2,1H3
InChIKeyXVZCWYVJPRTNMJ-UHFFFAOYSA-N
XLogP5.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.67
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octadecyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-octadecyl-1,4-thiazinane 1,1-dioxide (CID 91719440) is 4-octadecyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-octadecyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-octadecyl-1,4-thiazinane 1,1-dioxide is CCCCCCCCCCCCCCCCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 4-octadecyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is XVZCWYVJPRTNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-26(24,25)22-20-23/h2-22H2,1H3.
What are the key properties of 4-octadecyl-1,4-thiazinane 1,1-dioxide?
4-octadecyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 387.67 g/mol, XLogP of 5.98, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 91719440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).