1-(2-butoxyethylsulfanyl)-2-fluorobenzene

C12H17FOS — CID 78903276

IUPAC1-(2-butoxyethylsulfanyl)-2-fluorobenzene
SMILESCCCCOCCSc1ccccc1F
InChIInChI=1S/C12H17FOS/c1-2-3-8-14-9-10-15-12-7-5-4-6-11(12)13/h4-7H,2-3,8-10H2,1H3
InChIKeyLDKAFBXXZWSCTF-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.73
Rot. Bonds7

About 1-(2-butoxyethylsulfanyl)-2-fluorobenzene

1-(2-butoxyethylsulfanyl)-2-fluorobenzene (PubChem CID 78903276) has the molecular formula C12H17FOS and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(2-butoxyethylsulfanyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(2-butoxyethylsulfanyl)-2-fluorobenzene
PubChem CID78903276
Molecular FormulaC12H17FOS
Molecular Weight228.33 g/mol
Exact Mass228.10
IUPAC Name1-(2-butoxyethylsulfanyl)-2-fluorobenzene
SMILESCCCCOCCSc1ccccc1F
InChIInChI=1S/C12H17FOS/c1-2-3-8-14-9-10-15-12-7-5-4-6-11(12)13/h4-7H,2-3,8-10H2,1H3
InChIKeyLDKAFBXXZWSCTF-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxyethylsulfanylbenzene
CID 79403621
2-(2-propoxyethylsulfanyl)aniline
CID 106453300
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2-(2-butoxyethylsulfanyl)-4-chloroaniline
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6-(2-fluorophenyl)sulfanyl-N-propylhexan-3-amine
CID 106808222
N-ethyl-1-(2-fluorophenyl)sulfanylnonan-2-amine
CID 66051552
N-[2-(2-fluorophenyl)sulfanylethyl]heptan-2-amine
CID 60688009
4-(2-butoxyethylsulfanyl)-3-methylaniline
CID 61482896
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
2-[2-(3-methoxypropoxy)ethylsulfanyl]phenol
CID 103182103
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethylsulfanyl)-2-fluorobenzene?
The IUPAC name of 1-(2-butoxyethylsulfanyl)-2-fluorobenzene (CID 78903276) is 1-(2-butoxyethylsulfanyl)-2-fluorobenzene.
What is the SMILES notation for 1-(2-butoxyethylsulfanyl)-2-fluorobenzene?
The canonical SMILES for 1-(2-butoxyethylsulfanyl)-2-fluorobenzene is CCCCOCCSc1ccccc1F.
What is the InChIKey of 1-(2-butoxyethylsulfanyl)-2-fluorobenzene?
The InChIKey is LDKAFBXXZWSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FOS/c1-2-3-8-14-9-10-15-12-7-5-4-6-11(12)13/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(2-butoxyethylsulfanyl)-2-fluorobenzene?
1-(2-butoxyethylsulfanyl)-2-fluorobenzene has a molecular weight of 228.33 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethylsulfanyl)-2-fluorobenzene is sourced from PubChem (CID 78903276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).