trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

C13H17NO3S2 — CID 99999847

IUPACtrans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCOC[C@]1(C(N)=S)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO3S2/c1-9-3-5-10(6-4-9)19(15,16)11-7-13(11,8-17-2)12(14)18/h3-6,11H,7-8H2,1-2H3,(H2,14,18)/t11-,13+/m0/s1
InChIKeyVKYBKTUPRKTLQH-WCQYABFASA-N
MW299.42 g/mol
LogP1.46
Rot. Bonds5

About trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (PubChem CID 99999847) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
PubChem CID99999847
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Nametrans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCOC[C@]1(C(N)=S)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO3S2/c1-9-3-5-10(6-4-9)19(15,16)11-7-13(11,8-17-2)12(14)18/h3-6,11H,7-8H2,1-2H3,(H2,14,18)/t11-,13+/m0/s1
InChIKeyVKYBKTUPRKTLQH-WCQYABFASA-N
XLogP1.46
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.46
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 trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The IUPAC name of trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (CID 99999847) is trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is COC[C@]1(C(N)=S)C[C@@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The InChIKey is VKYBKTUPRKTLQH-WCQYABFASA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-9-3-5-10(6-4-9)19(15,16)11-7-13(11,8-17-2)12(14)18/h3-6,11H,7-8H2,1-2H3,(H2,14,18)/t11-,13+/m0/s1.
What are the key properties of trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide has a molecular weight of 299.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 99999847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).