2,6-dimethylphenol;2-octylthiolane

C20H34OS — CID 67039536

IUPAC2,6-dimethylphenol;2-octylthiolane
SMILESCCCCCCCCC1CCCS1.Cc1cccc(C)c1O
InChIInChI=1S/C12H24S.C8H10O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12;1-6-4-3-5-7(2)8(6)9/h12H,2-11H2,1H3;3-5,9H,1-2H3
InChIKeyCZOGBBDPXRDDLI-UHFFFAOYSA-N
MW322.56 g/mol
LogP6.64
Rot. Bonds7

About 2,6-dimethylphenol;2-octylthiolane

2,6-dimethylphenol;2-octylthiolane (PubChem CID 67039536) has the molecular formula C20H34OS and a molecular weight of 322.56 g/mol. Its IUPAC name is 2,6-dimethylphenol;2-octylthiolane.

Molecular Properties

Compound Name2,6-dimethylphenol;2-octylthiolane
PubChem CID67039536
Molecular FormulaC20H34OS
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name2,6-dimethylphenol;2-octylthiolane
SMILESCCCCCCCCC1CCCS1.Cc1cccc(C)c1O
InChIInChI=1S/C12H24S.C8H10O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12;1-6-4-3-5-7(2)8(6)9/h12H,2-11H2,1H3;3-5,9H,1-2H3
InChIKeyCZOGBBDPXRDDLI-UHFFFAOYSA-N
XLogP6.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylthiane
CID 14420052
2-nonylthietane
CID 21487379
2,3-dimethylphenol;octylcyclopentane
CID 145059039
butane;2,6-dimethylphenol;ethane
CID 143018459
2-butylthietane
CID 102085907
2-methyl-6-undecylphenol
CID 174998801
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
5-(thiolan-2-yl)pentan-2-one
CID 59028149
1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine
CID 80584364
3-(thiolan-2-yl)propan-1-amine
CID 83479274
2-nonyl-1,3-dithiane
CID 577314
2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane
CID 161403557

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylphenol;2-octylthiolane?
The IUPAC name of 2,6-dimethylphenol;2-octylthiolane (CID 67039536) is 2,6-dimethylphenol;2-octylthiolane.
What is the SMILES notation for 2,6-dimethylphenol;2-octylthiolane?
The canonical SMILES for 2,6-dimethylphenol;2-octylthiolane is CCCCCCCCC1CCCS1.Cc1cccc(C)c1O.
What is the InChIKey of 2,6-dimethylphenol;2-octylthiolane?
The InChIKey is CZOGBBDPXRDDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S.C8H10O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12;1-6-4-3-5-7(2)8(6)9/h12H,2-11H2,1H3;3-5,9H,1-2H3.
What are the key properties of 2,6-dimethylphenol;2-octylthiolane?
2,6-dimethylphenol;2-octylthiolane has a molecular weight of 322.56 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylphenol;2-octylthiolane is sourced from PubChem (CID 67039536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).