1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene

C15H14ClFOS — CID 20513414

IUPAC1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene
SMILESCOc1c(Sc2ccccc2F)cccc1C(C)Cl
InChIInChI=1S/C15H14ClFOS/c1-10(16)11-6-5-9-14(15(11)18-2)19-13-8-4-3-7-12(13)17/h3-10H,1-2H3
InChIKeyNUAQHGALAGTBEQ-UHFFFAOYSA-N
MW296.79 g/mol
LogP5.29
Rot. Bonds4

About 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene

1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene (PubChem CID 20513414) has the molecular formula C15H14ClFOS and a molecular weight of 296.79 g/mol. Its IUPAC name is 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene.

Molecular Properties

Compound Name1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene
PubChem CID20513414
Molecular FormulaC15H14ClFOS
Molecular Weight296.79 g/mol
Exact Mass296.04
IUPAC Name1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene
SMILESCOc1c(Sc2ccccc2F)cccc1C(C)Cl
InChIInChI=1S/C15H14ClFOS/c1-10(16)11-6-5-9-14(15(11)18-2)19-13-8-4-3-7-12(13)17/h3-10H,1-2H3
InChIKeyNUAQHGALAGTBEQ-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.79
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine
CID 12946450
4-(Chloromethyl)-1-methoxy-2-((trifluoromethyl)sulfanyl)benzene
CID 54595439
1-Methoxy-2-methyl-4-phenylsulfanylbenzene
CID 14959925
1-[2-Methoxy-3-(2-fluorophenylthio)phenyl]ethanol
CID 20513492
2-[2-Methoxy-3-(2-fluorophenylthio)phenyl]propionitrile
CID 20513496
1-(Chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene
CID 21416152
10-Chloro-8-fluoro-10,11-dihydro-3-methoxy-dibenzo[b,f]thiepin
CID 21416155
1-Methoxy-2-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 22761249
2-[4-(Chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene
CID 57467639
5-Fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene
CID 59378212
1-(2-Chlorophenyl)-5-fluoro-2-methoxy-3-methylsulfanylbenzene
CID 59378216
2',6'-Dichloro-5-fluoro-2-methoxy-3-methylsulfanyl-biphenyl
CID 59378225

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene?
The IUPAC name of 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene (CID 20513414) is 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene.
What is the SMILES notation for 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene?
The canonical SMILES for 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene is COc1c(Sc2ccccc2F)cccc1C(C)Cl.
What is the InChIKey of 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene?
The InChIKey is NUAQHGALAGTBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFOS/c1-10(16)11-6-5-9-14(15(11)18-2)19-13-8-4-3-7-12(13)17/h3-10H,1-2H3.
What are the key properties of 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene?
1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene has a molecular weight of 296.79 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-3-(2-fluorophenyl)sulfanyl-2-methoxybenzene is sourced from PubChem (CID 20513414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).