2-hexyl-3-undecylthiaziridine 1,1-dioxide

C18H37NO2S — CID 20789849

IUPAC2-hexyl-3-undecylthiaziridine 1,1-dioxide
SMILESCCCCCCCCCCCC1N(CCCCCC)S1(=O)=O
InChIInChI=1S/C18H37NO2S/c1-3-5-7-9-10-11-12-13-14-16-18-19(22(18,20)21)17-15-8-6-4-2/h18H,3-17H2,1-2H3
InChIKeySQKXMUQCMBAFTR-UHFFFAOYSA-N
MW331.57 g/mol
LogP5.46
Rot. Bonds15

About 2-hexyl-3-undecylthiaziridine 1,1-dioxide

2-hexyl-3-undecylthiaziridine 1,1-dioxide (PubChem CID 20789849) has the molecular formula C18H37NO2S and a molecular weight of 331.57 g/mol. Its IUPAC name is 2-hexyl-3-undecylthiaziridine 1,1-dioxide.

Molecular Properties

Compound Name2-hexyl-3-undecylthiaziridine 1,1-dioxide
PubChem CID20789849
Molecular FormulaC18H37NO2S
Molecular Weight331.57 g/mol
Exact Mass331.25
IUPAC Name2-hexyl-3-undecylthiaziridine 1,1-dioxide
SMILESCCCCCCCCCCCC1N(CCCCCC)S1(=O)=O
InChIInChI=1S/C18H37NO2S/c1-3-5-7-9-10-11-12-13-14-16-18-19(22(18,20)21)17-15-8-6-4-2/h18H,3-17H2,1-2H3
InChIKeySQKXMUQCMBAFTR-UHFFFAOYSA-N
XLogP5.46
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-undecylthiaziridine 1,1-dioxide?
The IUPAC name of 2-hexyl-3-undecylthiaziridine 1,1-dioxide (CID 20789849) is 2-hexyl-3-undecylthiaziridine 1,1-dioxide.
What is the SMILES notation for 2-hexyl-3-undecylthiaziridine 1,1-dioxide?
The canonical SMILES for 2-hexyl-3-undecylthiaziridine 1,1-dioxide is CCCCCCCCCCCC1N(CCCCCC)S1(=O)=O.
What is the InChIKey of 2-hexyl-3-undecylthiaziridine 1,1-dioxide?
The InChIKey is SQKXMUQCMBAFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2S/c1-3-5-7-9-10-11-12-13-14-16-18-19(22(18,20)21)17-15-8-6-4-2/h18H,3-17H2,1-2H3.
What are the key properties of 2-hexyl-3-undecylthiaziridine 1,1-dioxide?
2-hexyl-3-undecylthiaziridine 1,1-dioxide has a molecular weight of 331.57 g/mol, XLogP of 5.46, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-undecylthiaziridine 1,1-dioxide is sourced from PubChem (CID 20789849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).