(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide

C14H18ClNO3S2 — CID 124744651

IUPAC(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
SMILESCCOC[C@]1(C(N)=S)[C@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C14H18ClNO3S2/c1-3-19-8-14(13(16)20)11(12(14)21(2,17)18)9-5-4-6-10(15)7-9/h4-7,11-12H,3,8H2,1-2H3,(H2,16,20)/t11-,12-,14+/m1/s1
InChIKeyAISZBNKRPXIXAP-BZPMIXESSA-N
MW347.89 g/mol
LogP2.16
Rot. Bonds6

About (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide

(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide (PubChem CID 124744651) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
PubChem CID124744651
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
SMILESCCOC[C@]1(C(N)=S)[C@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C14H18ClNO3S2/c1-3-19-8-14(13(16)20)11(12(14)21(2,17)18)9-5-4-6-10(15)7-9/h4-7,11-12H,3,8H2,1-2H3,(H2,16,20)/t11-,12-,14+/m1/s1
InChIKeyAISZBNKRPXIXAP-BZPMIXESSA-N
XLogP2.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.16
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

(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857733
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
CID 124857274
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458
[2-(3-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102570451
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide
CID 124748806
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 102569470
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 124746357
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
[2-(3-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 102570390
(1R,2R,3R)-2-(3-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747761

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The IUPAC name of (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide (CID 124744651) is (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide is CCOC[C@]1(C(N)=S)[C@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O.
What is the InChIKey of (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The InChIKey is AISZBNKRPXIXAP-BZPMIXESSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-3-19-8-14(13(16)20)11(12(14)21(2,17)18)9-5-4-6-10(15)7-9/h4-7,11-12H,3,8H2,1-2H3,(H2,16,20)/t11-,12-,14+/m1/s1.
What are the key properties of (1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide has a molecular weight of 347.89 g/mol, XLogP of 2.16, 6 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-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 124744651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).