1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene

C18H30OS — CID 123480686

IUPAC1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene
SMILESCCCOC(C)Sc1ccc(C(CC)C(C)(C)C)cc1
InChIInChI=1S/C18H30OS/c1-7-13-19-14(3)20-16-11-9-15(10-12-16)17(8-2)18(4,5)6/h9-12,14,17H,7-8,13H2,1-6H3
InChIKeyFVJHHLHWIRGZEU-UHFFFAOYSA-N
MW294.50 g/mol
LogP6.09
Rot. Bonds7

About 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene

1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene (PubChem CID 123480686) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene
PubChem CID123480686
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene
SMILESCCCOC(C)Sc1ccc(C(CC)C(C)(C)C)cc1
InChIInChI=1S/C18H30OS/c1-7-13-19-14(3)20-16-11-9-15(10-12-16)17(8-2)18(4,5)6/h9-12,14,17H,7-8,13H2,1-6H3
InChIKeyFVJHHLHWIRGZEU-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethylpentan-3-yl)-4-prop-2-enoxybenzene
CID 143199610
1-butan-2-yl-4-(2-methyl-1-propoxypropoxy)benzene
CID 58900963
1-(2-chloroethoxy)ethylsulfanylbenzene
CID 162408631
1-(4-propan-2-yloxyphenyl)-1-propoxybutan-2-one
CID 83225636
4-(1-propoxyethyl)benzoic acid
CID 14473433
1-propan-2-yl-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 144677187
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
CID 139719439
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893
4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
CID 63440204
2-(4-methoxyphenyl)-2-propoxyacetic acid
CID 83223962

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene?
The IUPAC name of 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene (CID 123480686) is 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene.
What is the SMILES notation for 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene?
The canonical SMILES for 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene is CCCOC(C)Sc1ccc(C(CC)C(C)(C)C)cc1.
What is the InChIKey of 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene?
The InChIKey is FVJHHLHWIRGZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-7-13-19-14(3)20-16-11-9-15(10-12-16)17(8-2)18(4,5)6/h9-12,14,17H,7-8,13H2,1-6H3.
What are the key properties of 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene?
1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene has a molecular weight of 294.50 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpentan-3-yl)-4-(1-propoxyethylsulfanyl)benzene is sourced from PubChem (CID 123480686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).