cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

C14H19NO3S2 — CID 99999871

IUPACcis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCCOC[C@]1(C(N)=S)C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S2/c1-3-18-9-14(13(15)19)8-12(14)20(16,17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H2,15,19)/t12-,14-/m1/s1
InChIKeyVENYPYDYIDTIBM-TZMCWYRMSA-N
MW313.44 g/mol
LogP1.85
Rot. Bonds6

About cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (PubChem CID 99999871) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Namecis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
PubChem CID99999871
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Namecis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCCOC[C@]1(C(N)=S)C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S2/c1-3-18-9-14(13(15)19)8-12(14)20(16,17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H2,15,19)/t12-,14-/m1/s1
InChIKeyVENYPYDYIDTIBM-TZMCWYRMSA-N
XLogP1.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999874
trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999847
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999804
1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide
CID 102568956
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
cis-(1S,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999781
[(2R)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 99999694
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 124857341
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 102570831
[1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine
CID 102569176

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The IUPAC name of cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (CID 99999871) is cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is CCOC[C@]1(C(N)=S)C[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The InChIKey is VENYPYDYIDTIBM-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-3-18-9-14(13(15)19)8-12(14)20(16,17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H2,15,19)/t12-,14-/m1/s1.
What are the key properties of cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide has a molecular weight of 313.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 99999871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).