cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate

C18H15NO6S2 — CID 122201868

IUPACcis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2cccs2)[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15NO6S2/c1-24-15(20)18(16(21)25-2)14(13-9-6-10-26-13)17(18,11-19)27(22,23)12-7-4-3-5-8-12/h3-10,14H,1-2H3/t14-,17-/m0/s1
InChIKeyOBGVEPQIQKECMR-YOEHRIQHSA-N
MW405.45 g/mol
LogP1.91
Rot. Bonds5

About cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate

cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate (PubChem CID 122201868) has the molecular formula C18H15NO6S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate
PubChem CID122201868
Molecular FormulaC18H15NO6S2
Molecular Weight405.45 g/mol
Exact Mass405.03
IUPAC Namecis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2cccs2)[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15NO6S2/c1-24-15(20)18(16(21)25-2)14(13-9-6-10-26-13)17(18,11-19)27(22,23)12-7-4-3-5-8-12/h3-10,14H,1-2H3/t14-,17-/m0/s1
InChIKeyOBGVEPQIQKECMR-YOEHRIQHSA-N
XLogP1.91
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 122201867
(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile
CID 823086
trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile
CID 40733941
dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 110194732
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273
methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
CID 67602322
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate (CID 122201868) is cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2cccs2)[C@]1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate?
The InChIKey is OBGVEPQIQKECMR-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H15NO6S2/c1-24-15(20)18(16(21)25-2)14(13-9-6-10-26-13)17(18,11-19)27(22,23)12-7-4-3-5-8-12/h3-10,14H,1-2H3/t14-,17-/m0/s1.
What are the key properties of cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate?
cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 122201868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).