1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile

C11H13NO2S2 — CID 115337642

IUPAC1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile
SMILESN#CC1(CCc2ccsc2)CCS(=O)(=O)C1
InChIInChI=1S/C11H13NO2S2/c12-8-11(4-6-16(13,14)9-11)3-1-10-2-5-15-7-10/h2,5,7H,1,3-4,6,9H2
InChIKeyCACNWQCCGCQSED-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.01
Rot. Bonds3

About 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile

1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile (PubChem CID 115337642) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile
PubChem CID115337642
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile
SMILESN#CC1(CCc2ccsc2)CCS(=O)(=O)C1
InChIInChI=1S/C11H13NO2S2/c12-8-11(4-6-16(13,14)9-11)3-1-10-2-5-15-7-10/h2,5,7H,1,3-4,6,9H2
InChIKeyCACNWQCCGCQSED-UHFFFAOYSA-N
XLogP2.01
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-thiophen-3-ylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65409400
1-(thiophen-3-ylmethyl)cyclopentane-1-carbonitrile
CID 65377433
[1,1-dioxo-3-(thiophen-3-ylmethyl)thiolan-3-yl]methanamine
CID 78992067
3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130559193
1-(2-thiophen-3-ylethyl)cyclopropan-1-amine
CID 66025535
3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 115337707
1,1-dioxo-3-[(E)-3-phenylprop-2-enyl]thiolane-3-carbonitrile
CID 114277499
3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514371
3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514346
3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514347
3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115337744
3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 115337683

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile?
The IUPAC name of 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile (CID 115337642) is 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile.
What is the SMILES notation for 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile?
The canonical SMILES for 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile is N#CC1(CCc2ccsc2)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile?
The InChIKey is CACNWQCCGCQSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c12-8-11(4-6-16(13,14)9-11)3-1-10-2-5-15-7-10/h2,5,7H,1,3-4,6,9H2.
What are the key properties of 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile?
1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile is sourced from PubChem (CID 115337642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).