1-ethyl-4-(4-methylsulfanylbutoxy)benzene

C13H20OS — CID 23568587

IUPAC1-ethyl-4-(4-methylsulfanylbutoxy)benzene
SMILESCCc1ccc(OCCCCSC)cc1
InChIInChI=1S/C13H20OS/c1-3-12-6-8-13(9-7-12)14-10-4-5-11-15-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyHJSCLXVMHPZWIF-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.77
Rot. Bonds7

About 1-ethyl-4-(4-methylsulfanylbutoxy)benzene

1-ethyl-4-(4-methylsulfanylbutoxy)benzene (PubChem CID 23568587) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-ethyl-4-(4-methylsulfanylbutoxy)benzene.

Molecular Properties

Compound Name1-ethyl-4-(4-methylsulfanylbutoxy)benzene
PubChem CID23568587
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-ethyl-4-(4-methylsulfanylbutoxy)benzene
SMILESCCc1ccc(OCCCCSC)cc1
InChIInChI=1S/C13H20OS/c1-3-12-6-8-13(9-7-12)14-10-4-5-11-15-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyHJSCLXVMHPZWIF-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.77
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

N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
(4-ethylphenyl)-[4-[6-[4-[(4-ethylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048956
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
1-ethyl-4-oct-7-enoxybenzene
CID 158431404
1-(4-butoxyphenyl)-2-(4-ethylphenyl)hydrazine
CID 177145678
triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide
CID 3026634
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
CID 2248144
1,4-dipentoxybenzene
CID 18314717
1-ethyl-4-(2-propan-2-yloxyethoxy)benzene
CID 60643723
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methylsulfanylbutoxy)benzene?
The IUPAC name of 1-ethyl-4-(4-methylsulfanylbutoxy)benzene (CID 23568587) is 1-ethyl-4-(4-methylsulfanylbutoxy)benzene.
What is the SMILES notation for 1-ethyl-4-(4-methylsulfanylbutoxy)benzene?
The canonical SMILES for 1-ethyl-4-(4-methylsulfanylbutoxy)benzene is CCc1ccc(OCCCCSC)cc1.
What is the InChIKey of 1-ethyl-4-(4-methylsulfanylbutoxy)benzene?
The InChIKey is HJSCLXVMHPZWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-3-12-6-8-13(9-7-12)14-10-4-5-11-15-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1-ethyl-4-(4-methylsulfanylbutoxy)benzene?
1-ethyl-4-(4-methylsulfanylbutoxy)benzene has a molecular weight of 224.37 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methylsulfanylbutoxy)benzene is sourced from PubChem (CID 23568587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).