4-(2,2-dimethylpropoxy)butylsulfanylbenzene

C15H24OS — CID 164788851

IUPAC4-(2,2-dimethylpropoxy)butylsulfanylbenzene
SMILESCC(C)(C)COCCCCSc1ccccc1
InChIInChI=1S/C15H24OS/c1-15(2,3)13-16-11-7-8-12-17-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyVDOAEUUXOQXJDL-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.62
Rot. Bonds7

About 4-(2,2-dimethylpropoxy)butylsulfanylbenzene

4-(2,2-dimethylpropoxy)butylsulfanylbenzene (PubChem CID 164788851) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)butylsulfanylbenzene.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)butylsulfanylbenzene
PubChem CID164788851
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name4-(2,2-dimethylpropoxy)butylsulfanylbenzene
SMILESCC(C)(C)COCCCCSc1ccccc1
InChIInChI=1S/C15H24OS/c1-15(2,3)13-16-11-7-8-12-17-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyVDOAEUUXOQXJDL-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.62
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

11-(3-sulfanyloxypropoxy)undecylsulfanylbenzene
CID 162744614
2-pentoxyethylsulfanylbenzene
CID 79403621
3-(methoxymethoxy)propylsulfanylbenzene
CID 11344888
[4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate
CID 164788857
nickel;octylsulfanylbenzene
CID 157277722
2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene
CID 139902009
2-methyl-N-(3-phenylsulfanylpropyl)propan-2-amine
CID 61385906
1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
CID 176768271
2-[2-[2-(2-phenylsulfanylethylsulfanyl)ethoxy]ethylsulfanyl]ethylsulfanylbenzene
CID 100985455
5-phenylsulfanylpentan-1-amine
CID 15227684
4-phenylsulfanylbutylazanium chloride
CID 118514341
2-(3-methoxypropoxy)-N-(2-phenylsulfanylethyl)ethanamine
CID 103178650

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)butylsulfanylbenzene?
The IUPAC name of 4-(2,2-dimethylpropoxy)butylsulfanylbenzene (CID 164788851) is 4-(2,2-dimethylpropoxy)butylsulfanylbenzene.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)butylsulfanylbenzene?
The canonical SMILES for 4-(2,2-dimethylpropoxy)butylsulfanylbenzene is CC(C)(C)COCCCCSc1ccccc1.
What is the InChIKey of 4-(2,2-dimethylpropoxy)butylsulfanylbenzene?
The InChIKey is VDOAEUUXOQXJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-15(2,3)13-16-11-7-8-12-17-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropoxy)butylsulfanylbenzene?
4-(2,2-dimethylpropoxy)butylsulfanylbenzene has a molecular weight of 252.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)butylsulfanylbenzene is sourced from PubChem (CID 164788851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).