(1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide

C12H15NO2S2 — CID 124859433

IUPAC(1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide
SMILESCCS(=O)(=O)[C@@H]1[C@H](C(N)=S)[C@H]1c1ccccc1
InChIInChI=1S/C12H15NO2S2/c1-2-17(14,15)11-9(10(11)12(13)16)8-6-4-3-5-7-8/h3-7,9-11H,2H2,1H3,(H2,13,16)/t9-,10-,11+/m1/s1
InChIKeyZFCNABJAHCSFRW-MXWKQRLJSA-N
MW269.39 g/mol
LogP1.49
Rot. Bonds4

About (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide

(1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide (PubChem CID 124859433) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide
PubChem CID124859433
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name(1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide
SMILESCCS(=O)(=O)[C@@H]1[C@H](C(N)=S)[C@H]1c1ccccc1
InChIInChI=1S/C12H15NO2S2/c1-2-17(14,15)11-9(10(11)12(13)16)8-6-4-3-5-7-8/h3-7,9-11H,2H2,1H3,(H2,13,16)/t9-,10-,11+/m1/s1
InChIKeyZFCNABJAHCSFRW-MXWKQRLJSA-N
XLogP1.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 124746466
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124858498
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858872
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
CID 99996969
2-(ethylsulfonylamino)-2-phenylethanethioamide
CID 61121905
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 102569104
2-(4-ethylphenyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102570488
(1R,2R,3S)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropan-1-amine
CID 124746241
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide?
The IUPAC name of (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide (CID 124859433) is (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide is CCS(=O)(=O)[C@@H]1[C@H](C(N)=S)[C@H]1c1ccccc1.
What is the InChIKey of (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide?
The InChIKey is ZFCNABJAHCSFRW-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-17(14,15)11-9(10(11)12(13)16)8-6-4-3-5-7-8/h3-7,9-11H,2H2,1H3,(H2,13,16)/t9-,10-,11+/m1/s1.
What are the key properties of (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide?
(1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide has a molecular weight of 269.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide is sourced from PubChem (CID 124859433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).