(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile

C14H10N2S2 — CID 102094708

IUPAC(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile
SMILESN#C[C@@H]1[C@H](C#N)[C@@H](c2cccs2)[C@@H]1c1cccs1
InChIInChI=1S/C14H10N2S2/c15-7-9-10(8-16)14(12-4-2-6-18-12)13(9)11-3-1-5-17-11/h1-6,9-10,13-14H/t9-,10+,13-,14-/m0/s1
InChIKeyPBNQBSISQIRXTR-DJBIQUGXSA-N
MW270.38 g/mol
LogP3.97
Rot. Bonds2

About (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile

(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile (PubChem CID 102094708) has the molecular formula C14H10N2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile
PubChem CID102094708
Molecular FormulaC14H10N2S2
Molecular Weight270.38 g/mol
Exact Mass270.03
IUPAC Name(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile
SMILESN#C[C@@H]1[C@H](C#N)[C@@H](c2cccs2)[C@@H]1c1cccs1
InChIInChI=1S/C14H10N2S2/c15-7-9-10(8-16)14(12-4-2-6-18-12)13(9)11-3-1-5-17-11/h1-6,9-10,13-14H/t9-,10+,13-,14-/m0/s1
InChIKeyPBNQBSISQIRXTR-DJBIQUGXSA-N
XLogP3.97
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile
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2-(2-thiophen-2-ylcycloheptyl)acetonitrile
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2-(2,2-difluorocyclopropyl)thiophene
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3-methyl-2-thiophen-2-ylazetidine
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile?
The IUPAC name of (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile (CID 102094708) is (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile.
What is the SMILES notation for (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile?
The canonical SMILES for (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile is N#C[C@@H]1[C@H](C#N)[C@@H](c2cccs2)[C@@H]1c1cccs1.
What is the InChIKey of (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile?
The InChIKey is PBNQBSISQIRXTR-DJBIQUGXSA-N. The full InChI is InChI=1S/C14H10N2S2/c15-7-9-10(8-16)14(12-4-2-6-18-12)13(9)11-3-1-5-17-11/h1-6,9-10,13-14H/t9-,10+,13-,14-/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile?
(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile is sourced from PubChem (CID 102094708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).