2-octylthiolane 1-oxide

C12H24OS — CID 10330942

IUPAC2-octylthiolane 1-oxide
SMILESCCCCCCCCC1CCCS1=O
InChIInChI=1S/C12H24OS/c1-2-3-4-5-6-7-9-12-10-8-11-14(12)13/h12H,2-11H2,1H3
InChIKeySZMUDMNGSZWYRB-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.65
Rot. Bonds7

About 2-octylthiolane 1-oxide

2-octylthiolane 1-oxide (PubChem CID 10330942) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 2-octylthiolane 1-oxide.

Molecular Properties

Compound Name2-octylthiolane 1-oxide
PubChem CID10330942
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name2-octylthiolane 1-oxide
SMILESCCCCCCCCC1CCCS1=O
InChIInChI=1S/C12H24OS/c1-2-3-4-5-6-7-9-12-10-8-11-14(12)13/h12H,2-11H2,1H3
InChIKeySZMUDMNGSZWYRB-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.65
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

2-pentyl-1,4-thiazinane 1-oxide
CID 174923223
(1S,2R)-2-heptyl-1,3-dithiane 1-oxide
CID 135080437
4-octylthiane 1-oxide
CID 3049462
(2R)-2-butylthiirane 1-oxide
CID 15198464
(1S)-5-pentyldithiolane 1-oxide
CID 57284800
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
tetradecane;undecylcyclopropane
CID 173215670
octadecane;pentadecylcyclopropane
CID 173301851

Frequently Asked Questions

What is the IUPAC name of 2-octylthiolane 1-oxide?
The IUPAC name of 2-octylthiolane 1-oxide (CID 10330942) is 2-octylthiolane 1-oxide.
What is the SMILES notation for 2-octylthiolane 1-oxide?
The canonical SMILES for 2-octylthiolane 1-oxide is CCCCCCCCC1CCCS1=O.
What is the InChIKey of 2-octylthiolane 1-oxide?
The InChIKey is SZMUDMNGSZWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-2-3-4-5-6-7-9-12-10-8-11-14(12)13/h12H,2-11H2,1H3.
What are the key properties of 2-octylthiolane 1-oxide?
2-octylthiolane 1-oxide has a molecular weight of 216.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylthiolane 1-oxide is sourced from PubChem (CID 10330942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).