4-(1,1-dioxothiolan-3-yl)oxybenzonitrile

C11H11NO3S — CID 61058416

IUPAC4-(1,1-dioxothiolan-3-yl)oxybenzonitrile
SMILESN#Cc1ccc(OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H11NO3S/c12-7-9-1-3-10(4-2-9)15-11-5-6-16(13,14)8-11/h1-4,11H,5-6,8H2
InChIKeyFAQVPKKSBIPPNM-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.12
Rot. Bonds2

About 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile

4-(1,1-dioxothiolan-3-yl)oxybenzonitrile (PubChem CID 61058416) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)oxybenzonitrile
PubChem CID61058416
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name4-(1,1-dioxothiolan-3-yl)oxybenzonitrile
SMILESN#Cc1ccc(OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H11NO3S/c12-7-9-1-3-10(4-2-9)15-11-5-6-16(13,14)8-11/h1-4,11H,5-6,8H2
InChIKeyFAQVPKKSBIPPNM-UHFFFAOYSA-N
XLogP1.12
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-methylphenoxy)thiolane 1,1-dioxide
CID 7102407
2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914820
1-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]propan-2-ol
CID 113323142
4-(oxetan-3-yloxy)benzonitrile
CID 56604390
4-(3-methoxycyclobutyl)oxybenzonitrile
CID 169088074
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
4-phenoxythiane 1,1-dioxide
CID 141273372
4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile
CID 79639113
4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25403268
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile (CID 61058416) is 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile is N#Cc1ccc(OC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile?
The InChIKey is FAQVPKKSBIPPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c12-7-9-1-3-10(4-2-9)15-11-5-6-16(13,14)8-11/h1-4,11H,5-6,8H2.
What are the key properties of 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile?
4-(1,1-dioxothiolan-3-yl)oxybenzonitrile has a molecular weight of 237.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)oxybenzonitrile is sourced from PubChem (CID 61058416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).