2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane

C24H46OS2 — CID 139797867

IUPAC2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane
SMILESCCCCCCCCCC1SC1COCC1SC1CCCCCCCCC
InChIInChI=1S/C24H46OS2/c1-3-5-7-9-11-13-15-17-21-23(26-21)19-25-20-24-22(27-24)18-16-14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyOPUIZKHBZYXBAD-UHFFFAOYSA-N
MW414.77 g/mol
LogP8.25
Rot. Bonds20

About 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane

2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane (PubChem CID 139797867) has the molecular formula C24H46OS2 and a molecular weight of 414.77 g/mol. Its IUPAC name is 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane.

Molecular Properties

Compound Name2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane
PubChem CID139797867
Molecular FormulaC24H46OS2
Molecular Weight414.77 g/mol
Exact Mass414.30
IUPAC Name2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane
SMILESCCCCCCCCCC1SC1COCC1SC1CCCCCCCCC
InChIInChI=1S/C24H46OS2/c1-3-5-7-9-11-13-15-17-21-23(26-21)19-25-20-24-22(27-24)18-16-14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyOPUIZKHBZYXBAD-UHFFFAOYSA-N
XLogP8.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.77
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2,3,5,6-tetrabutyl-1,4-dithiane
CID 20721731
methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate
CID 170849229
methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate
CID 141457182
decane;ruthenium
CID 160818595
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane?
The IUPAC name of 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane (CID 139797867) is 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane.
What is the SMILES notation for 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane?
The canonical SMILES for 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane is CCCCCCCCCC1SC1COCC1SC1CCCCCCCCC.
What is the InChIKey of 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane?
The InChIKey is OPUIZKHBZYXBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46OS2/c1-3-5-7-9-11-13-15-17-21-23(26-21)19-25-20-24-22(27-24)18-16-14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3.
What are the key properties of 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane?
2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane has a molecular weight of 414.77 g/mol, XLogP of 8.25, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-3-[(3-nonylthiiran-2-yl)methoxymethyl]thiirane is sourced from PubChem (CID 139797867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).