4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene

C16H22ClFOS — CID 142360547

IUPAC4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene
SMILESCC(SCCCCl)c1ccc(F)c(OC2CCCC2)c1
InChIInChI=1S/C16H22ClFOS/c1-12(20-10-4-9-17)13-7-8-15(18)16(11-13)19-14-5-2-3-6-14/h7-8,11-12,14H,2-6,9-10H2,1H3
InChIKeyMRDHWBNGTKVAKA-UHFFFAOYSA-N
MW316.87 g/mol
LogP5.57
Rot. Bonds7

About 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene

4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene (PubChem CID 142360547) has the molecular formula C16H22ClFOS and a molecular weight of 316.87 g/mol. Its IUPAC name is 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene.

Molecular Properties

Compound Name4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene
PubChem CID142360547
Molecular FormulaC16H22ClFOS
Molecular Weight316.87 g/mol
Exact Mass316.11
IUPAC Name4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene
SMILESCC(SCCCCl)c1ccc(F)c(OC2CCCC2)c1
InChIInChI=1S/C16H22ClFOS/c1-12(20-10-4-9-17)13-7-8-15(18)16(11-13)19-14-5-2-3-6-14/h7-8,11-12,14H,2-6,9-10H2,1H3
InChIKeyMRDHWBNGTKVAKA-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.87
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentyloxy-4-fluorophenyl)ethanamine;hydrochloride
CID 155346993
(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)-N-methylethanamine
CID 142399949
1-[1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]hydrazine
CID 142399429
[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
CID 114675581
2-cyclobutyloxy-1,4-difluorobenzene
CID 130038404
3-[[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]sulfamoyl]propyl acetate
CID 153312148
4-bromo-2-cyclohexyloxy-1-fluorobenzene
CID 114672606
4-chloro-1-cyclopentyloxy-2-fluorobenzene
CID 130163329
(3-cycloheptyloxy-4-fluorophenyl)boronic acid
CID 114674835
2-cyclobutyloxy-1-(1-fluoroethoxy)-4-propan-2-ylbenzene
CID 134430201
2-(cyclopropylmethoxy)-4-[1-(2-ethylcyclohexyl)ethyl]-1-fluorobenzene
CID 134559559
4-chloro-2-(chloromethyl)-1-cyclopentyloxybenzene
CID 43141955

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene?
The IUPAC name of 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene (CID 142360547) is 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene.
What is the SMILES notation for 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene?
The canonical SMILES for 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene is CC(SCCCCl)c1ccc(F)c(OC2CCCC2)c1.
What is the InChIKey of 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene?
The InChIKey is MRDHWBNGTKVAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFOS/c1-12(20-10-4-9-17)13-7-8-15(18)16(11-13)19-14-5-2-3-6-14/h7-8,11-12,14H,2-6,9-10H2,1H3.
What are the key properties of 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene?
4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene has a molecular weight of 316.87 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloropropylsulfanyl)ethyl]-2-cyclopentyloxy-1-fluorobenzene is sourced from PubChem (CID 142360547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).