4-octylthiane 1-oxide

C13H26OS — CID 3049462

IUPAC4-octylthiane 1-oxide
SMILESCCCCCCCCC1CCS(=O)CC1
InChIInChI=1S/C13H26OS/c1-2-3-4-5-6-7-8-13-9-11-15(14)12-10-13/h13H,2-12H2,1H3
InChIKeyXDNFRIZGSJGSOI-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.90
Rot. Bonds7

About 4-octylthiane 1-oxide

4-octylthiane 1-oxide (PubChem CID 3049462) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 4-octylthiane 1-oxide.

Molecular Properties

Compound Name4-octylthiane 1-oxide
PubChem CID3049462
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name4-octylthiane 1-oxide
SMILESCCCCCCCCC1CCS(=O)CC1
InChIInChI=1S/C13H26OS/c1-2-3-4-5-6-7-8-13-9-11-15(14)12-10-13/h13H,2-12H2,1H3
InChIKeyXDNFRIZGSJGSOI-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-3-butylthiolane 1-oxide
CID 57484456
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 4-octylthiane 1-oxide?
The IUPAC name of 4-octylthiane 1-oxide (CID 3049462) is 4-octylthiane 1-oxide.
What is the SMILES notation for 4-octylthiane 1-oxide?
The canonical SMILES for 4-octylthiane 1-oxide is CCCCCCCCC1CCS(=O)CC1.
What is the InChIKey of 4-octylthiane 1-oxide?
The InChIKey is XDNFRIZGSJGSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-2-3-4-5-6-7-8-13-9-11-15(14)12-10-13/h13H,2-12H2,1H3.
What are the key properties of 4-octylthiane 1-oxide?
4-octylthiane 1-oxide has a molecular weight of 230.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylthiane 1-oxide is sourced from PubChem (CID 3049462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).