2-undecylthietane 1,1-dioxide

C14H28O2S — CID 71370620

IUPAC2-undecylthietane 1,1-dioxide
SMILESCCCCCCCCCCCC1CCS1(=O)=O
InChIInChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-17(14,15)16/h14H,2-13H2,1H3
InChIKeyUQOMLICRTBEMAO-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.09
Rot. Bonds10

About 2-undecylthietane 1,1-dioxide

2-undecylthietane 1,1-dioxide (PubChem CID 71370620) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 2-undecylthietane 1,1-dioxide.

Molecular Properties

Compound Name2-undecylthietane 1,1-dioxide
PubChem CID71370620
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name2-undecylthietane 1,1-dioxide
SMILESCCCCCCCCCCCC1CCS1(=O)=O
InChIInChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-17(14,15)16/h14H,2-13H2,1H3
InChIKeyUQOMLICRTBEMAO-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;4-undecyl-6-oxa-5λ6-thia-1-azabicyclo[5.2.0]nonane 5,5-dioxide
CID 88782826
3-hexyl-4,4-dioxo-1,4-oxathian-2-one
CID 67879591
6-octadecyloxathiane 2,2-dioxide
CID 86735404
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
3-pentyl-1,2-thiazolidine 1,1-dioxide
CID 156697897
3-hexyloxathiirane 2,2-dioxide
CID 123244013
azane;hexylcyclopropane
CID 135322230
2-(6-isothiocyanatohexyl)thiane 1,1-dioxide
CID 146300424
hexane;pentylcyclopropane
CID 159592467

Frequently Asked Questions

What is the IUPAC name of 2-undecylthietane 1,1-dioxide?
The IUPAC name of 2-undecylthietane 1,1-dioxide (CID 71370620) is 2-undecylthietane 1,1-dioxide.
What is the SMILES notation for 2-undecylthietane 1,1-dioxide?
The canonical SMILES for 2-undecylthietane 1,1-dioxide is CCCCCCCCCCCC1CCS1(=O)=O.
What is the InChIKey of 2-undecylthietane 1,1-dioxide?
The InChIKey is UQOMLICRTBEMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-17(14,15)16/h14H,2-13H2,1H3.
What are the key properties of 2-undecylthietane 1,1-dioxide?
2-undecylthietane 1,1-dioxide has a molecular weight of 260.44 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecylthietane 1,1-dioxide is sourced from PubChem (CID 71370620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).