2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide

C12H16FNO3S — CID 94697958

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
SMILESCOc1ccc(CCN2CCCS2(=O)=O)cc1F
InChIInChI=1S/C12H16FNO3S/c1-17-12-4-3-10(9-11(12)13)5-7-14-6-2-8-18(14,15)16/h3-4,9H,2,5-8H2,1H3
InChIKeyNWOTYXUPUNVQRL-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.41
Rot. Bonds4

About 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide

2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 94697958) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID94697958
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
SMILESCOc1ccc(CCN2CCCS2(=O)=O)cc1F
InChIInChI=1S/C12H16FNO3S/c1-17-12-4-3-10(9-11(12)13)5-7-14-6-2-8-18(14,15)16/h3-4,9H,2,5-8H2,1H3
InChIKeyNWOTYXUPUNVQRL-UHFFFAOYSA-N
XLogP1.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methoxy-3-methylphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 82134337
4-[3-(3-fluoro-4-methoxyphenyl)propyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
CID 86804279
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one
CID 82304426
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-pyrrolidin-1-yltetrazole
CID 136561091
2-[(2-methoxy-5-methylphenyl)methyl]thiazinane 1,1-dioxide
CID 82134338
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]ethanamine
CID 119123232
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
2-[1-[2-(3-fluoro-4-methoxyphenyl)ethyl]cyclopentyl]ethanamine
CID 65305595
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylazetidin-3-ol
CID 83823334
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide (CID 94697958) is 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide is COc1ccc(CCN2CCCS2(=O)=O)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is NWOTYXUPUNVQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-17-12-4-3-10(9-11(12)13)5-7-14-6-2-8-18(14,15)16/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide?
2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 273.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 94697958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).