(2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide

C6H12O2S — CID 134926173

IUPAC(2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide
SMILESC[C@@H]1OCC[S@](=O)[C@H]1C
InChIInChI=1S/C6H12O2S/c1-5-6(2)9(7)4-3-8-5/h5-6H,3-4H2,1-2H3/t5-,6-,9-/m0/s1
InChIKeyBWCPNZWLEBMIJU-WATHFIQWSA-N
MW148.23 g/mol
LogP0.54
Rot. Bonds

About (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide

(2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide (PubChem CID 134926173) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide.

Molecular Properties

Compound Name(2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide
PubChem CID134926173
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name(2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide
SMILESC[C@@H]1OCC[S@](=O)[C@H]1C
InChIInChI=1S/C6H12O2S/c1-5-6(2)9(7)4-3-8-5/h5-6H,3-4H2,1-2H3/t5-,6-,9-/m0/s1
InChIKeyBWCPNZWLEBMIJU-WATHFIQWSA-N
XLogP0.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide?
The IUPAC name of (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide (CID 134926173) is (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide.
What is the SMILES notation for (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide?
The canonical SMILES for (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide is C[C@@H]1OCC[S@](=O)[C@H]1C.
What is the InChIKey of (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide?
The InChIKey is BWCPNZWLEBMIJU-WATHFIQWSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5-6(2)9(7)4-3-8-5/h5-6H,3-4H2,1-2H3/t5-,6-,9-/m0/s1.
What are the key properties of (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide?
(2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide has a molecular weight of 148.23 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide is sourced from PubChem (CID 134926173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).