3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide

C13H17NO2S — CID 97326732

IUPAC3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide
SMILESC[C@H]1OCC[C@@H]1SCc1cccc(C(N)=O)c1
InChIInChI=1S/C13H17NO2S/c1-9-12(5-6-16-9)17-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H2,14,15)/t9-,12+/m1/s1
InChIKeyCXEUOOQOBZHUMD-SKDRFNHKSA-N
MW251.35 g/mol
LogP2.20
Rot. Bonds4

About 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide

3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide (PubChem CID 97326732) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide
PubChem CID97326732
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide
SMILESC[C@H]1OCC[C@@H]1SCc1cccc(C(N)=O)c1
InChIInChI=1S/C13H17NO2S/c1-9-12(5-6-16-9)17-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H2,14,15)/t9-,12+/m1/s1
InChIKeyCXEUOOQOBZHUMD-SKDRFNHKSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide (CID 97326732) is 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide is C[C@H]1OCC[C@@H]1SCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide?
The InChIKey is CXEUOOQOBZHUMD-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-12(5-6-16-9)17-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H2,14,15)/t9-,12+/m1/s1.
What are the key properties of 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide?
3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide has a molecular weight of 251.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 97326732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).