4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one

C14H20O2S — CID 115650921

IUPAC4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
SMILESCSCCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C14H20O2S/c1-12(15)4-5-13-6-8-14(9-7-13)16-10-3-11-17-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyDFJSVQJMIQYSNT-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.34
Rot. Bonds8

About 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one

4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one (PubChem CID 115650921) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
PubChem CID115650921
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
SMILESCSCCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C14H20O2S/c1-12(15)4-5-13-6-8-14(9-7-13)16-10-3-11-17-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyDFJSVQJMIQYSNT-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pentoxyphenyl)butan-2-one
CID 19885189
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
4-(4-pent-3-ynoxyphenyl)butan-2-one
CID 104743737
6-(4-butylphenoxy)hexan-2-one
CID 115492852
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one
CID 24899892
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
CID 170157032
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
CID 2993897

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one?
The IUPAC name of 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one (CID 115650921) is 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one is CSCCCOc1ccc(CCC(C)=O)cc1.
What is the InChIKey of 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one?
The InChIKey is DFJSVQJMIQYSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-12(15)4-5-13-6-8-14(9-7-13)16-10-3-11-17-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one?
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one has a molecular weight of 252.38 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 115650921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).