(1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide

C8H16OS2 — CID 134994463

IUPAC(1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide
SMILESCCC(C)[C@@]1(C)SCC[S@]1=O
InChIInChI=1S/C8H16OS2/c1-4-7(2)8(3)10-5-6-11(8)9/h7H,4-6H2,1-3H3/t7?,8-,11+/m0/s1
InChIKeyLJKKIMWOEQODQR-CUROVOOSSA-N
MW192.35 g/mol
LogP2.24
Rot. Bonds2

About (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide

(1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide (PubChem CID 134994463) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide.

Molecular Properties

Compound Name(1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide
PubChem CID134994463
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide
SMILESCCC(C)[C@@]1(C)SCC[S@]1=O
InChIInChI=1S/C8H16OS2/c1-4-7(2)8(3)10-5-6-11(8)9/h7H,4-6H2,1-3H3/t7?,8-,11+/m0/s1
InChIKeyLJKKIMWOEQODQR-CUROVOOSSA-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

3-Butyl-1lambda~4~-thiolan-1-one
CID 3363251
(1R,3S)-3-Butylthiolane 1-oxide
CID 17754178
3-Butylthiolane 1-Oxide
CID 9543528
(1S,3R)-3-butylthiolane 1-oxide
CID 9543423
2-Butan-2-yl-2-methyl-1,3-dithiolane
CID 134896642
(1R,2R)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide
CID 134926867
(1R,2S)-2-pentyl-1,3-dithiolane 1-oxide
CID 134926980
(2S)-4,4-dimethyl-2-pentan-3-yl-1,3-dithiolane
CID 134957094
(1R,2R)-2-pentyl-1,3-dithiolane 1-oxide
CID 134994418
2-Tert-butyl-2-methyl-1,3-dithiolane 1-oxide
CID 12251300
2-Pentan-3-yl-1,3-dithiolane
CID 13697275
2-Tert-butylsulfanyl-2-methylthiolane 1-oxide
CID 21588913

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide?
The IUPAC name of (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide (CID 134994463) is (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide.
What is the SMILES notation for (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide?
The canonical SMILES for (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide is CCC(C)[C@@]1(C)SCC[S@]1=O.
What is the InChIKey of (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide?
The InChIKey is LJKKIMWOEQODQR-CUROVOOSSA-N. The full InChI is InChI=1S/C8H16OS2/c1-4-7(2)8(3)10-5-6-11(8)9/h7H,4-6H2,1-3H3/t7?,8-,11+/m0/s1.
What are the key properties of (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide?
(1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 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 (1R,2S)-2-butan-2-yl-2-methyl-1,3-dithiolane 1-oxide is sourced from PubChem (CID 134994463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).