(4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane

C9H18S2 — CID 135251670

IUPAC(4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane
SMILESC[C@@H]1SCS[C@H]1CC(C)(C)C
InChIInChI=1S/C9H18S2/c1-7-8(11-6-10-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeySLABQQXFWWGYND-YUMQZZPRSA-N
MW190.38 g/mol
LogP3.62
Rot. Bonds1

About (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane

(4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane (PubChem CID 135251670) has the molecular formula C9H18S2 and a molecular weight of 190.38 g/mol. Its IUPAC name is (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane.

Molecular Properties

Compound Name(4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane
PubChem CID135251670
Molecular FormulaC9H18S2
Molecular Weight190.38 g/mol
Exact Mass190.08
IUPAC Name(4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane
SMILESC[C@@H]1SCS[C@H]1CC(C)(C)C
InChIInChI=1S/C9H18S2/c1-7-8(11-6-10-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeySLABQQXFWWGYND-YUMQZZPRSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane?
The IUPAC name of (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane (CID 135251670) is (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane.
What is the SMILES notation for (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane?
The canonical SMILES for (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane is C[C@@H]1SCS[C@H]1CC(C)(C)C.
What is the InChIKey of (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane?
The InChIKey is SLABQQXFWWGYND-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H18S2/c1-7-8(11-6-10-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane?
(4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane has a molecular weight of 190.38 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2,2-dimethylpropyl)-5-methyl-1,3-dithiolane is sourced from PubChem (CID 135251670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).