1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one

C14H20O3S — CID 82164928

IUPAC1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
SMILESCOC(CSc1ccc(C(=O)C(C)C)cc1)OC
InChIInChI=1S/C14H20O3S/c1-10(2)14(15)11-5-7-12(8-6-11)18-9-13(16-3)17-4/h5-8,10,13H,9H2,1-4H3
InChIKeyKBBFOXNMGJYDNW-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one

1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one (PubChem CID 82164928) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
PubChem CID82164928
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
SMILESCOC(CSc1ccc(C(=O)C(C)C)cc1)OC
InChIInChI=1S/C14H20O3S/c1-10(2)14(15)11-5-7-12(8-6-11)18-9-13(16-3)17-4/h5-8,10,13H,9H2,1-4H3
InChIKeyKBBFOXNMGJYDNW-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile
CID 154218740
2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
CID 82164899
1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
CID 82164974
1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
CID 67157111
2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 94779815
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164885
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one
CID 174283171

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one (CID 82164928) is 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one is COC(CSc1ccc(C(=O)C(C)C)cc1)OC.
What is the InChIKey of 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one?
The InChIKey is KBBFOXNMGJYDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10(2)14(15)11-5-7-12(8-6-11)18-9-13(16-3)17-4/h5-8,10,13H,9H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one?
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one has a molecular weight of 268.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 82164928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).