8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one

C17H26O2S — CID 170201256

IUPAC8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one
SMILESCCC(=O)CCCCCc1ccc(C)c(OCSC)c1
InChIInChI=1S/C17H26O2S/c1-4-16(18)9-7-5-6-8-15-11-10-14(2)17(12-15)19-13-20-3/h10-12H,4-9,13H2,1-3H3
InChIKeySECLZCQNMNGMHU-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.78
Rot. Bonds10

About 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one

8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one (PubChem CID 170201256) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one.

Molecular Properties

Compound Name8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one
PubChem CID170201256
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one
SMILESCCC(=O)CCCCCc1ccc(C)c(OCSC)c1
InChIInChI=1S/C17H26O2S/c1-4-16(18)9-7-5-6-8-15-11-10-14(2)17(12-15)19-13-20-3/h10-12H,4-9,13H2,1-3H3
InChIKeySECLZCQNMNGMHU-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
CID 176931601
7-(3-propoxyphenyl)heptan-3-one
CID 157062342
8-(2-ethyl-4-pyridinyl)octan-3-one
CID 170952669
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
6-(3-fluorophenyl)hexan-3-one
CID 64521140
6-(3-chlorophenyl)hexan-3-one
CID 64520537
8-(2,6-difluoro-3-methoxyphenyl)octan-3-one
CID 157048833
ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
CID 143472880
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526

Frequently Asked Questions

What is the IUPAC name of 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one?
The IUPAC name of 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one (CID 170201256) is 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one.
What is the SMILES notation for 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one?
The canonical SMILES for 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one is CCC(=O)CCCCCc1ccc(C)c(OCSC)c1.
What is the InChIKey of 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one?
The InChIKey is SECLZCQNMNGMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-4-16(18)9-7-5-6-8-15-11-10-14(2)17(12-15)19-13-20-3/h10-12H,4-9,13H2,1-3H3.
What are the key properties of 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one?
8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one has a molecular weight of 294.46 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one is sourced from PubChem (CID 170201256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).