(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide

C13H16FNO3S2 — CID 124747544

IUPAC(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
SMILESCOC[C@]1(C(N)=S)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C13H16FNO3S2/c1-18-7-13(12(15)19)10(11(13)20(2,16)17)8-4-3-5-9(14)6-8/h3-6,10-11H,7H2,1-2H3,(H2,15,19)/t10-,11-,13+/m1/s1
InChIKeySVOMTJUNEIJFKV-WZRBSPASSA-N
MW317.41 g/mol
LogP1.25
Rot. Bonds5

About (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide

(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide (PubChem CID 124747544) has the molecular formula C13H16FNO3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
PubChem CID124747544
Molecular FormulaC13H16FNO3S2
Molecular Weight317.41 g/mol
Exact Mass317.06
IUPAC Name(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
SMILESCOC[C@]1(C(N)=S)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C13H16FNO3S2/c1-18-7-13(12(15)19)10(11(13)20(2,16)17)8-4-3-5-9(14)6-8/h3-6,10-11H,7H2,1-2H3,(H2,15,19)/t10-,11-,13+/m1/s1
InChIKeySVOMTJUNEIJFKV-WZRBSPASSA-N
XLogP1.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The IUPAC name of (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide (CID 124747544) is (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide is COC[C@]1(C(N)=S)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O.
What is the InChIKey of (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The InChIKey is SVOMTJUNEIJFKV-WZRBSPASSA-N. The full InChI is InChI=1S/C13H16FNO3S2/c1-18-7-13(12(15)19)10(11(13)20(2,16)17)8-4-3-5-9(14)6-8/h3-6,10-11H,7H2,1-2H3,(H2,15,19)/t10-,11-,13+/m1/s1.
What are the key properties of (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide has a molecular weight of 317.41 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 124747544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).