1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene

C16H26OS — CID 59154737

IUPAC1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene
SMILESCCCSc1ccc(OCCCC(C)(C)C)cc1
InChIInChI=1S/C16H26OS/c1-5-13-18-15-9-7-14(8-10-15)17-12-6-11-16(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyDDJKOUWCTGMLCO-UHFFFAOYSA-N
MW266.45 g/mol
LogP5.39
Rot. Bonds7

About 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene

1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene (PubChem CID 59154737) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene.

Molecular Properties

Compound Name1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene
PubChem CID59154737
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene
SMILESCCCSc1ccc(OCCCC(C)(C)C)cc1
InChIInChI=1S/C16H26OS/c1-5-13-18-15-9-7-14(8-10-15)17-12-6-11-16(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyDDJKOUWCTGMLCO-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.45
LogP ≤ 55.39
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

1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
CID 3090414
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
4,4-dimethylpentoxybenzene;fluoromethane
CID 158387745
N,N-dimethyl-2-(4-pentylsulfanylphenoxy)ethanamine
CID 122580335
5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine
CID 134124663
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-tetradecoxybenzene
CID 102327687
3-(4-ethylsulfanylphenoxy)propan-1-amine
CID 98783329
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline
CID 43366413

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene?
The IUPAC name of 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene (CID 59154737) is 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene.
What is the SMILES notation for 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene?
The canonical SMILES for 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene is CCCSc1ccc(OCCCC(C)(C)C)cc1.
What is the InChIKey of 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene?
The InChIKey is DDJKOUWCTGMLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-5-13-18-15-9-7-14(8-10-15)17-12-6-11-16(2,3)4/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene?
1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene has a molecular weight of 266.45 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene is sourced from PubChem (CID 59154737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).