(1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide

C11H14O3S2 — CID 15856736

IUPAC(1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide
SMILESO=[S@@]1CC[S@@](=O)C1COCc1ccccc1
InChIInChI=1S/C11H14O3S2/c12-15-6-7-16(13)11(15)9-14-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t15-,16-/m1/s1
InChIKeyVZJAPCVCVXWNAL-HZPDHXFCSA-N
MW258.36 g/mol
LogP1.04
Rot. Bonds4

About (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide

(1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide (PubChem CID 15856736) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide.

Molecular Properties

Compound Name(1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide
PubChem CID15856736
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name(1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide
SMILESO=[S@@]1CC[S@@](=O)C1COCc1ccccc1
InChIInChI=1S/C11H14O3S2/c12-15-6-7-16(13)11(15)9-14-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t15-,16-/m1/s1
InChIKeyVZJAPCVCVXWNAL-HZPDHXFCSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 66734377
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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide?
The IUPAC name of (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide (CID 15856736) is (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide.
What is the SMILES notation for (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide?
The canonical SMILES for (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide is O=[S@@]1CC[S@@](=O)C1COCc1ccccc1.
What is the InChIKey of (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide?
The InChIKey is VZJAPCVCVXWNAL-HZPDHXFCSA-N. The full InChI is InChI=1S/C11H14O3S2/c12-15-6-7-16(13)11(15)9-14-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t15-,16-/m1/s1.
What are the key properties of (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide?
(1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide has a molecular weight of 258.36 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide is sourced from PubChem (CID 15856736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).