2-ethyl-4-methyl-2-phenyl-1,3-dithiolane

C12H16S2 — CID 121011199

IUPAC2-ethyl-4-methyl-2-phenyl-1,3-dithiolane
SMILESCCC1(c2ccccc2)SCC(C)S1
InChIInChI=1S/C12H16S2/c1-3-12(13-9-10(2)14-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyPAMIGGIEMPJGNN-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.12
Rot. Bonds2

About 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane

2-ethyl-4-methyl-2-phenyl-1,3-dithiolane (PubChem CID 121011199) has the molecular formula C12H16S2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane.

Molecular Properties

Compound Name2-ethyl-4-methyl-2-phenyl-1,3-dithiolane
PubChem CID121011199
Molecular FormulaC12H16S2
Molecular Weight224.39 g/mol
Exact Mass224.07
IUPAC Name2-ethyl-4-methyl-2-phenyl-1,3-dithiolane
SMILESCCC1(c2ccccc2)SCC(C)S1
InChIInChI=1S/C12H16S2/c1-3-12(13-9-10(2)14-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyPAMIGGIEMPJGNN-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5-methyl-3-phenyloxane
CID 20826371
[(4S,6R)-4,6-dimethyl-2-phenyl-1,3-dithian-2-yl]-diphenylphosphane
CID 101250156
(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine
CID 66559654
(4S,6R)-2-diphenylphosphoryl-2,4,6-trimethyl-1,3-dithiane
CID 101250155
(4S)-2-ethyl-4-methyl-2-phenyl-1,3-oxazolidine
CID 129299328
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
CID 21160539
CID 21160539
3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid
CID 54309792
3-ethyl-3,4-dimethyl-2,2-diphenyloxetane
CID 165355883
4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol
CID 141227449
[(1R,2S)-1-butyl-2-methylcyclopropyl]benzene
CID 101248337
2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 80500514

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane?
The IUPAC name of 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane (CID 121011199) is 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane.
What is the SMILES notation for 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane?
The canonical SMILES for 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane is CCC1(c2ccccc2)SCC(C)S1.
What is the InChIKey of 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane?
The InChIKey is PAMIGGIEMPJGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S2/c1-3-12(13-9-10(2)14-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane?
2-ethyl-4-methyl-2-phenyl-1,3-dithiolane has a molecular weight of 224.39 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-2-phenyl-1,3-dithiolane is sourced from PubChem (CID 121011199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).