2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one

C20H32O2S — CID 154533131

IUPAC2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one
SMILESCc1ccc(SCCC(CC(=O)C(C)(C)C)OC(C)(C)C)cc1
InChIInChI=1S/C20H32O2S/c1-15-8-10-17(11-9-15)23-13-12-16(22-20(5,6)7)14-18(21)19(2,3)4/h8-11,16H,12-14H2,1-7H3
InChIKeyOAOXRAKDPXIZRA-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.67
Rot. Bonds7

About 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one

2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one (PubChem CID 154533131) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one
PubChem CID154533131
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one
SMILESCc1ccc(SCCC(CC(=O)C(C)(C)C)OC(C)(C)C)cc1
InChIInChI=1S/C20H32O2S/c1-15-8-10-17(11-9-15)23-13-12-16(22-20(5,6)7)14-18(21)19(2,3)4/h8-11,16H,12-14H2,1-7H3
InChIKeyOAOXRAKDPXIZRA-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The IUPAC name of 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one (CID 154533131) is 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one.
What is the SMILES notation for 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The canonical SMILES for 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one is Cc1ccc(SCCC(CC(=O)C(C)(C)C)OC(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The InChIKey is OAOXRAKDPXIZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-15-8-10-17(11-9-15)23-13-12-16(22-20(5,6)7)14-18(21)19(2,3)4/h8-11,16H,12-14H2,1-7H3.
What are the key properties of 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one?
2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one has a molecular weight of 336.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one is sourced from PubChem (CID 154533131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).