(1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide

C8H16OS2 — CID 12015131

IUPAC(1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide
SMILESCC(C)(C)[C@H]1SCCC[S@@]1=O
InChIInChI=1S/C8H16OS2/c1-8(2,3)7-10-5-4-6-11(7)9/h7H,4-6H2,1-3H3/t7-,11-/m0/s1
InChIKeyJATUOSMFWONTEG-CPCISQLKSA-N
MW192.35 g/mol
LogP2.24
Rot. Bonds

About (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide

(1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide (PubChem CID 12015131) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide
PubChem CID12015131
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide
SMILESCC(C)(C)[C@H]1SCCC[S@@]1=O
InChIInChI=1S/C8H16OS2/c1-8(2,3)7-10-5-4-6-11(7)9/h7H,4-6H2,1-3H3/t7-,11-/m0/s1
InChIKeyJATUOSMFWONTEG-CPCISQLKSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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

2-Methyl-1lambda~4~,3-dithian-1-one
CID 27883
Propyl 1-(propylsulfinyl)propyl disulfide
CID 85752107
2-Tert-butyl-1,3-dithiane
CID 637974
2,2-Dimethyl-1,3-dithiane-1-oxide
CID 535129
2-Tert-butyl-1,3-dithiane 1-oxide
CID 12477614
2,2,5,5-Tetramethyl-1,3-dithiane
CID 88069745
(1S,2R)-2-tert-butyl-1,3-dithiane 1-oxide
CID 12477615
2-Tert-butyl-2-methyl-1,3-dithiane 1-oxide
CID 13072777
(1S)-2,2-dimethyl-1,3-dithiane 1-oxide
CID 13072779
2,2-Dimethyl-1-methylsulfanyl-1-methylsulfinylpropane
CID 85157161
5-Methylsulfonyl-2-propan-2-yl-1,3-dithiane
CID 134895895
(1S,2S)-2-propan-2-yl-1,3-dithiane 1-oxide
CID 135061046

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide?
The IUPAC name of (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide (CID 12015131) is (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide.
What is the SMILES notation for (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide?
The canonical SMILES for (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide is CC(C)(C)[C@H]1SCCC[S@@]1=O.
What is the InChIKey of (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide?
The InChIKey is JATUOSMFWONTEG-CPCISQLKSA-N. The full InChI is InChI=1S/C8H16OS2/c1-8(2,3)7-10-5-4-6-11(7)9/h7H,4-6H2,1-3H3/t7-,11-/m0/s1.
What are the key properties of (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide?
(1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide has a molecular weight of 192.35 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 12015131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).