(1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide

C6H12O3S2 — CID 139066945

IUPAC(1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide
SMILESCOCC1[S@](=O)CCC[S@@]1=O
InChIInChI=1S/C6H12O3S2/c1-9-5-6-10(7)3-2-4-11(6)8/h6H,2-5H2,1H3/t6?,10-,11+
InChIKeyUGTNVOFVEXKVBL-RKXDWSTRSA-N
MW196.29 g/mol
LogP-0.14
Rot. Bonds2

About (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide

(1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide (PubChem CID 139066945) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide.

Molecular Properties

Compound Name(1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide
PubChem CID139066945
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC Name(1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide
SMILESCOCC1[S@](=O)CCC[S@@]1=O
InChIInChI=1S/C6H12O3S2/c1-9-5-6-10(7)3-2-4-11(6)8/h6H,2-5H2,1H3/t6?,10-,11+
InChIKeyUGTNVOFVEXKVBL-RKXDWSTRSA-N
XLogP-0.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide?
The IUPAC name of (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide (CID 139066945) is (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide.
What is the SMILES notation for (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide?
The canonical SMILES for (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide is COCC1[S@](=O)CCC[S@@]1=O.
What is the InChIKey of (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide?
The InChIKey is UGTNVOFVEXKVBL-RKXDWSTRSA-N. The full InChI is InChI=1S/C6H12O3S2/c1-9-5-6-10(7)3-2-4-11(6)8/h6H,2-5H2,1H3/t6?,10-,11+.
What are the key properties of (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide?
(1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide has a molecular weight of 196.29 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-(methoxymethyl)-1,3-dithiane 1,3-dioxide is sourced from PubChem (CID 139066945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).