(1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide

C8H16OS2 — CID 135062723

IUPAC(1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide
SMILESCC(C)C[C@H]1SCCC[S@@]1=O
InChIInChI=1S/C8H16OS2/c1-7(2)6-8-10-4-3-5-11(8)9/h7-8H,3-6H2,1-2H3/t8-,11-/m0/s1
InChIKeyRKVZOJZBTXQQLW-KWQFWETISA-N
MW192.35 g/mol
LogP2.24
Rot. Bonds2

About (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide

(1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide (PubChem CID 135062723) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide
PubChem CID135062723
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide
SMILESCC(C)C[C@H]1SCCC[S@@]1=O
InChIInChI=1S/C8H16OS2/c1-7(2)6-8-10-4-3-5-11(8)9/h7-8H,3-6H2,1-2H3/t8-,11-/m0/s1
InChIKeyRKVZOJZBTXQQLW-KWQFWETISA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isopentyl sulfoxide
CID 24407
2-Isobutyl-1,3-dithiane
CID 7567618
2-Tert-butyl-1,3-dithiane 1-oxide
CID 12477614
2-Methyl-2-propan-2-yl-1,3-dithiane
CID 85857376
2-Butan-2-yl-1,3-dithiane
CID 12580799
2-[(2S)-butan-2-yl]-1,3-dithiane
CID 11423884
(1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide
CID 12015131
(1S,2R)-2-tert-butyl-1,3-dithiane 1-oxide
CID 12477615
2-Tert-butyl-2-methyl-1,3-dithiane 1-oxide
CID 13072777
3-Methyl-1-methylsulfanyl-1-methylsulfinylbutane
CID 101988465
5-Methylsulfonyl-2-propan-2-yl-1,3-dithiane
CID 134895895
(2S)-4,4-dimethyl-2-(2-methylpropyl)-1,3-dithiane
CID 134957773

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide?
The IUPAC name of (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide (CID 135062723) is (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide.
What is the SMILES notation for (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide?
The canonical SMILES for (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide is CC(C)C[C@H]1SCCC[S@@]1=O.
What is the InChIKey of (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide?
The InChIKey is RKVZOJZBTXQQLW-KWQFWETISA-N. The full InChI is InChI=1S/C8H16OS2/c1-7(2)6-8-10-4-3-5-11(8)9/h7-8H,3-6H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide?
(1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide has a molecular weight of 192.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide is sourced from PubChem (CID 135062723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).