2-methyl-2-(3-methylphenyl)-1,3-dithiolane

C11H14S2 — CID 58896074

IUPAC2-methyl-2-(3-methylphenyl)-1,3-dithiolane
SMILESCc1cccc(C2(C)SCCS2)c1
InChIInChI=1S/C11H14S2/c1-9-4-3-5-10(8-9)11(2)12-6-7-13-11/h3-5,8H,6-7H2,1-2H3
InChIKeyIPCQZBDFSXYVNZ-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.65
Rot. Bonds1

About 2-methyl-2-(3-methylphenyl)-1,3-dithiolane

2-methyl-2-(3-methylphenyl)-1,3-dithiolane (PubChem CID 58896074) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 2-methyl-2-(3-methylphenyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-methyl-2-(3-methylphenyl)-1,3-dithiolane
PubChem CID58896074
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name2-methyl-2-(3-methylphenyl)-1,3-dithiolane
SMILESCc1cccc(C2(C)SCCS2)c1
InChIInChI=1S/C11H14S2/c1-9-4-3-5-10(8-9)11(2)12-6-7-13-11/h3-5,8H,6-7H2,1-2H3
InChIKeyIPCQZBDFSXYVNZ-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylphenyl)-1,3-dithiolane?
The IUPAC name of 2-methyl-2-(3-methylphenyl)-1,3-dithiolane (CID 58896074) is 2-methyl-2-(3-methylphenyl)-1,3-dithiolane.
What is the SMILES notation for 2-methyl-2-(3-methylphenyl)-1,3-dithiolane?
The canonical SMILES for 2-methyl-2-(3-methylphenyl)-1,3-dithiolane is Cc1cccc(C2(C)SCCS2)c1.
What is the InChIKey of 2-methyl-2-(3-methylphenyl)-1,3-dithiolane?
The InChIKey is IPCQZBDFSXYVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-9-4-3-5-10(8-9)11(2)12-6-7-13-11/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-methyl-2-(3-methylphenyl)-1,3-dithiolane?
2-methyl-2-(3-methylphenyl)-1,3-dithiolane has a molecular weight of 210.37 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylphenyl)-1,3-dithiolane is sourced from PubChem (CID 58896074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).