2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane

C9H16S4 — CID 29609

IUPAC2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane
SMILESCC1(CC2(C)SCCS2)SCCS1
InChIInChI=1S/C9H16S4/c1-8(10-3-4-11-8)7-9(2)12-5-6-13-9/h3-7H2,1-2H3
InChIKeyUFEDUSRDUHKQFT-UHFFFAOYSA-N
MW252.49 g/mol
LogP3.77
Rot. Bonds2

About 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane

2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane (PubChem CID 29609) has the molecular formula C9H16S4 and a molecular weight of 252.49 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane
PubChem CID29609
Molecular FormulaC9H16S4
Molecular Weight252.49 g/mol
Exact Mass252.01
IUPAC Name2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane
SMILESCC1(CC2(C)SCCS2)SCCS1
InChIInChI=1S/C9H16S4/c1-8(10-3-4-11-8)7-9(2)12-5-6-13-9/h3-7H2,1-2H3
InChIKeyUFEDUSRDUHKQFT-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane?
The IUPAC name of 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane (CID 29609) is 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane.
What is the SMILES notation for 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane?
The canonical SMILES for 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane is CC1(CC2(C)SCCS2)SCCS1.
What is the InChIKey of 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane?
The InChIKey is UFEDUSRDUHKQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S4/c1-8(10-3-4-11-8)7-9(2)12-5-6-13-9/h3-7H2,1-2H3.
What are the key properties of 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane?
2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane has a molecular weight of 252.49 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-1,3-dithiolan-2-yl)methyl]-1,3-dithiolane is sourced from PubChem (CID 29609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).