(1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide

C7H14OS2 — CID 135061046

IUPAC(1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide
SMILESCC(C)[C@H]1SCCC[S@@]1=O
InChIInChI=1S/C7H14OS2/c1-6(2)7-9-4-3-5-10(7)8/h6-7H,3-5H2,1-2H3/t7-,10-/m0/s1
InChIKeyANWJZNNBUFJAHK-XVKPBYJWSA-N
MW178.32 g/mol
LogP1.85
Rot. Bonds1

About (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide

(1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide (PubChem CID 135061046) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide
PubChem CID135061046
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name(1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide
SMILESCC(C)[C@H]1SCCC[S@@]1=O
InChIInChI=1S/C7H14OS2/c1-6(2)7-9-4-3-5-10(7)8/h6-7H,3-5H2,1-2H3/t7-,10-/m0/s1
InChIKeyANWJZNNBUFJAHK-XVKPBYJWSA-N
XLogP1.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Dithiane-1-oxide
CID 27890
2-Methyl-1lambda~4~,3-dithian-1-one
CID 27883
2-Isopropyl-1,3-dithiane
CID 637973
2,2-Dimethyl-1,3-dithiane-1-oxide
CID 535129
2-Methyl-1-[(methylsulfanyl)methanesulfinyl]propane
CID 337793
r-1,3-Dithiane 1-oxide
CID 9574111
2-Tert-butyl-1,3-dithiane 1-oxide
CID 12477614
2,5-Dimethyl-1,3-dithiane
CID 13696329
2,2,5-Trimethyl-1,3-dithiane
CID 88069587
2,4,6-Trimethyl-1,3-dithiane 1-oxide
CID 494306
(2R,4R,6S)-2,4,6-trimethyl-1,3-dithiane 1-oxide
CID 342253
(1S)-1,3-dithiane 1-oxide
CID 10898774

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide?
The IUPAC name of (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide (CID 135061046) is (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide.
What is the SMILES notation for (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide?
The canonical SMILES for (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide is CC(C)[C@H]1SCCC[S@@]1=O.
What is the InChIKey of (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide?
The InChIKey is ANWJZNNBUFJAHK-XVKPBYJWSA-N. The full InChI is InChI=1S/C7H14OS2/c1-6(2)7-9-4-3-5-10(7)8/h6-7H,3-5H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide?
(1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide has a molecular weight of 178.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide is sourced from PubChem (CID 135061046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).