1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene

C22H30O2S — CID 123815302

IUPAC1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
SMILESCCC(CC(C)(C)C)c1ccc(OC(C)OSc2ccccc2)cc1
InChIInChI=1S/C22H30O2S/c1-6-18(16-22(3,4)5)19-12-14-20(15-13-19)23-17(2)24-25-21-10-8-7-9-11-21/h7-15,17-18H,6,16H2,1-5H3
InChIKeyXWMNCTHAHQBIOP-UHFFFAOYSA-N
MW358.55 g/mol
LogP7.07
Rot. Bonds8

About 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene

1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene (PubChem CID 123815302) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene.

Molecular Properties

Compound Name1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
PubChem CID123815302
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
SMILESCCC(CC(C)(C)C)c1ccc(OC(C)OSc2ccccc2)cc1
InChIInChI=1S/C22H30O2S/c1-6-18(16-22(3,4)5)19-12-14-20(15-13-19)23-17(2)24-25-21-10-8-7-9-11-21/h7-15,17-18H,6,16H2,1-5H3
InChIKeyXWMNCTHAHQBIOP-UHFFFAOYSA-N
XLogP7.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
CID 123706540
1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene
CID 123140500
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
2-[4-[4-[1-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]hexan-2-yl]phenol
CID 20725425
1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene
CID 123660438
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
1-(5-methylhexan-3-yl)-4-phenoxybenzene
CID 144899033
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
4,4-dimethylhexan-2-yloxybenzene
CID 143103780
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene?
The IUPAC name of 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene (CID 123815302) is 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene.
What is the SMILES notation for 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene?
The canonical SMILES for 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene is CCC(CC(C)(C)C)c1ccc(OC(C)OSc2ccccc2)cc1.
What is the InChIKey of 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene?
The InChIKey is XWMNCTHAHQBIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-6-18(16-22(3,4)5)19-12-14-20(15-13-19)23-17(2)24-25-21-10-8-7-9-11-21/h7-15,17-18H,6,16H2,1-5H3.
What are the key properties of 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene?
1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene has a molecular weight of 358.55 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene is sourced from PubChem (CID 123815302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).