(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile

C14H16N2O4S — CID 823086

IUPAC(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile
SMILESCOC1(OC)[C@@H](c2cccs2)C(C#N)(C#N)C1(OC)OC
InChIInChI=1S/C14H16N2O4S/c1-17-13(18-2)11(10-6-5-7-21-10)12(8-15,9-16)14(13,19-3)20-4/h5-7,11H,1-4H3/t11-/m0/s1
InChIKeyJXUGLKWRHZKHHP-NSHDSACASA-N
MW308.36 g/mol
LogP1.86
Rot. Bonds5

About (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile

(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile (PubChem CID 823086) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile.

Molecular Properties

Compound Name(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile
PubChem CID823086
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile
SMILESCOC1(OC)[C@@H](c2cccs2)C(C#N)(C#N)C1(OC)OC
InChIInChI=1S/C14H16N2O4S/c1-17-13(18-2)11(10-6-5-7-21-10)12(8-15,9-16)14(13,19-3)20-4/h5-7,11H,1-4H3/t11-/m0/s1
InChIKeyJXUGLKWRHZKHHP-NSHDSACASA-N
XLogP1.86
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate
CID 122201868
2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile
CID 15364952
(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile
CID 102094708
2,2,3,3-tetramethoxy-4-[2-(4-methylphenyl)ethenyl]cyclobutane-1,1-dicarbonitrile
CID 3616713
3-thiophen-2-yloxirane-2-carbonitrile
CID 130405464
ethane;thiophene-2-carbonitrile
CID 143604797
(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608317
dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 110194732
cis-(1R,2S)-2-thiophen-2-ylcyclopropan-1-amine
CID 28901769
2-(2,2-difluorocyclopropyl)thiophene
CID 166607376
2-methyl-5-thiophen-2-ylthiomorpholine
CID 66243083
(2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile
CID 7285419

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile?
The IUPAC name of (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile (CID 823086) is (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile.
What is the SMILES notation for (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile?
The canonical SMILES for (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile is COC1(OC)[C@@H](c2cccs2)C(C#N)(C#N)C1(OC)OC.
What is the InChIKey of (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile?
The InChIKey is JXUGLKWRHZKHHP-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-17-13(18-2)11(10-6-5-7-21-10)12(8-15,9-16)14(13,19-3)20-4/h5-7,11H,1-4H3/t11-/m0/s1.
What are the key properties of (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile?
(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile has a molecular weight of 308.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile is sourced from PubChem (CID 823086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).