2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one

C18H28O2S — CID 10357950

IUPAC2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one
SMILESCC(C)OC(CC(=O)C(C)(C)C)C(C)Sc1ccccc1
InChIInChI=1S/C18H28O2S/c1-13(2)20-16(12-17(19)18(4,5)6)14(3)21-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3
InChIKeyNZKHMZUALGNJQO-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.97
Rot. Bonds7

About 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one

2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one (PubChem CID 10357950) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one
PubChem CID10357950
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one
SMILESCC(C)OC(CC(=O)C(C)(C)C)C(C)Sc1ccccc1
InChIInChI=1S/C18H28O2S/c1-13(2)20-16(12-17(19)18(4,5)6)14(3)21-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3
InChIKeyNZKHMZUALGNJQO-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
3,5-Dimethoxy-2,2-dimethyl-6-(4-tolyl-thio)hexanal
CID 21606405
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
6-(3-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531604
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531607
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
Ethyl 3-oxo-5-phenylsulfanylpentanoate
CID 11379762
4-Methoxy-5-phenylsulfanylundecan-2-one
CID 14227224
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
4,6-Dimethoxy-7-(4-tolylthio)heptan-2-one
CID 15811974
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one?
The IUPAC name of 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one (CID 10357950) is 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one.
What is the SMILES notation for 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one?
The canonical SMILES for 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one is CC(C)OC(CC(=O)C(C)(C)C)C(C)Sc1ccccc1.
What is the InChIKey of 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one?
The InChIKey is NZKHMZUALGNJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-13(2)20-16(12-17(19)18(4,5)6)14(3)21-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3.
What are the key properties of 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one?
2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one has a molecular weight of 308.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one is sourced from PubChem (CID 10357950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).