3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one

C12H12FNO2S — CID 149335319

IUPAC3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CC(=S)Cc1ccc(F)cc1
InChIInChI=1S/C12H12FNO2S/c13-10-3-1-9(2-4-10)7-11(17)8-14-5-6-16-12(14)15/h1-4H,5-8H2
InChIKeyYDCUXANMFAPBCF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.19
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one

3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one (PubChem CID 149335319) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one
PubChem CID149335319
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CC(=S)Cc1ccc(F)cc1
InChIInChI=1S/C12H12FNO2S/c13-10-3-1-9(2-4-10)7-11(17)8-14-5-6-16-12(14)15/h1-4H,5-8H2
InChIKeyYDCUXANMFAPBCF-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-fluorophenyl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 62023163
[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]boronic acid
CID 131735840
3-[5-(4-fluorophenyl)pentanoyl]-1,3-oxazolidin-2-one
CID 71098231
3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 95554091
N-[(4-chlorophenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 110686501
N-[2-(2-fluorophenyl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 110686511
2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
CID 110707245
3-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-1,3-oxazolidin-2-one
CID 62023548
3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 72891391
3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1,3-oxazolidin-2-one
CID 105477050
3-(2-oxo-5-phenylpentyl)-1,3-oxazolidin-2-one
CID 158303526
3-[1-[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134800449

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one (CID 149335319) is 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one is O=C1OCCN1CC(=S)Cc1ccc(F)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one?
The InChIKey is YDCUXANMFAPBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c13-10-3-1-9(2-4-10)7-11(17)8-14-5-6-16-12(14)15/h1-4H,5-8H2.
What are the key properties of 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one?
3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one has a molecular weight of 253.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2-sulfanylidenepropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 149335319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).