3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide

C14H14ClFN2O3S — CID 138995330

IUPAC3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc(-c3ccc(Cl)cc3F)no2)C1
InChIInChI=1S/C14H14ClFN2O3S/c15-10-3-4-11(12(16)7-10)14-17-13(21-18-14)6-9-2-1-5-22(19,20)8-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyNRJGNFDNWCVULR-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.90
Rot. Bonds3

About 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide

3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide (PubChem CID 138995330) has the molecular formula C14H14ClFN2O3S and a molecular weight of 344.80 g/mol. Its IUPAC name is 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
PubChem CID138995330
Molecular FormulaC14H14ClFN2O3S
Molecular Weight344.80 g/mol
Exact Mass344.04
IUPAC Name3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc(-c3ccc(Cl)cc3F)no2)C1
InChIInChI=1S/C14H14ClFN2O3S/c15-10-3-4-11(12(16)7-10)14-17-13(21-18-14)6-9-2-1-5-22(19,20)8-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyNRJGNFDNWCVULR-UHFFFAOYSA-N
XLogP2.90
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 128516991
3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 138995317
3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
CID 160778148
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
5-(azetidin-3-ylmethyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818688
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
3-chloro-5-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 90641270
5-(4-chloro-2-fluorophenyl)-2-cyclopropyltetrazole
CID 178043547
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide (CID 138995330) is 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide is O=S1(=O)CCCC(Cc2nc(-c3ccc(Cl)cc3F)no2)C1.
What is the InChIKey of 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The InChIKey is NRJGNFDNWCVULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O3S/c15-10-3-4-11(12(16)7-10)14-17-13(21-18-14)6-9-2-1-5-22(19,20)8-9/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide has a molecular weight of 344.80 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 138995330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).