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

C4H8OS2 — CID 10898774

IUPAC(1S)-1,3-dithiane 1-oxide
SMILESO=[S@]1CCCSC1
InChIInChI=1S/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2/t7-/m0/s1
InChIKeyONTCBWKSXDATLL-ZETCQYMHSA-N
MW136.24 g/mol
LogP0.83
Rot. Bonds

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

(1S)-1,3-dithiane 1-oxide (PubChem CID 10898774) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is (1S)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(1S)-1,3-dithiane 1-oxide
PubChem CID10898774
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name(1S)-1,3-dithiane 1-oxide
SMILESO=[S@]1CCCSC1
InChIInChI=1S/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2/t7-/m0/s1
InChIKeyONTCBWKSXDATLL-ZETCQYMHSA-N
XLogP0.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Dithiane, 1,1,3,3-tetraoxide
CID 117794
1,3-Dithiane-1-oxide
CID 27890
1,3-Dithiane, 1,3-dioxide
CID 4460387
Methyl 1-(methylsulfinyl)propyl disulfide
CID 14704626
2-Methyl-1lambda~4~,3-dithian-1-one
CID 27883
1,3-Dithiane, 1,1-dioxide
CID 11744825
2,2-Dimethyl-1,3-dithiane-1-oxide
CID 535129
r-1,3-Dithiane 1-oxide
CID 9574111
(1R,3R)-1,3-dithiane 1,3-dioxide
CID 10855665
2-Sulfinyl-[1,3]dithiane
CID 15914593
1,3-Dithiane 1,1,3-trioxide
CID 20313873
2-Methylidene-1,3-dithiane 1,3-dioxide
CID 139253732

Frequently Asked Questions

What is the IUPAC name of (1S)-1,3-dithiane 1-oxide?
The IUPAC name of (1S)-1,3-dithiane 1-oxide (CID 10898774) is (1S)-1,3-dithiane 1-oxide.
What is the SMILES notation for (1S)-1,3-dithiane 1-oxide?
The canonical SMILES for (1S)-1,3-dithiane 1-oxide is O=[S@]1CCCSC1.
What is the InChIKey of (1S)-1,3-dithiane 1-oxide?
The InChIKey is ONTCBWKSXDATLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2/t7-/m0/s1.
What are the key properties of (1S)-1,3-dithiane 1-oxide?
(1S)-1,3-dithiane 1-oxide has a molecular weight of 136.24 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,3-dithiane 1-oxide is sourced from PubChem (CID 10898774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).