(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide

C16H21NO5S2 — CID 124746357

IUPAC(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
SMILESCCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)CC)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO5S2/c1-3-20-8-16(15(17)23)13(14(16)24(18,19)4-2)10-5-6-11-12(7-10)22-9-21-11/h5-7,13-14H,3-4,8-9H2,1-2H3,(H2,17,23)/t13-,14+,16-/m0/s1
InChIKeyLDAHIZNWKILVRD-LZWOXQAQSA-N
MW371.48 g/mol
LogP1.62
Rot. Bonds7

About (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide

(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide (PubChem CID 124746357) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
PubChem CID124746357
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Name(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
SMILESCCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)CC)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO5S2/c1-3-20-8-16(15(17)23)13(14(16)24(18,19)4-2)10-5-6-11-12(7-10)22-9-21-11/h5-7,13-14H,3-4,8-9H2,1-2H3,(H2,17,23)/t13-,14+,16-/m0/s1
InChIKeyLDAHIZNWKILVRD-LZWOXQAQSA-N
XLogP1.62
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 102569470
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569466
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropane-1-carboxylic acid
CID 124857349
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102569445
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
CID 124857274
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266
(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857733
(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124744651
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide?
The IUPAC name of (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide (CID 124746357) is (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide is CCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)CC)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide?
The InChIKey is LDAHIZNWKILVRD-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H21NO5S2/c1-3-20-8-16(15(17)23)13(14(16)24(18,19)4-2)10-5-6-11-12(7-10)22-9-21-11/h5-7,13-14H,3-4,8-9H2,1-2H3,(H2,17,23)/t13-,14+,16-/m0/s1.
What are the key properties of (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide?
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide has a molecular weight of 371.48 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 124746357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).