6-(3-methoxypropylsulfanyl)hexan-2-one

C10H20O2S — CID 63855950

IUPAC6-(3-methoxypropylsulfanyl)hexan-2-one
SMILESCOCCCSCCCCC(C)=O
InChIInChI=1S/C10H20O2S/c1-10(11)6-3-4-8-13-9-5-7-12-2/h3-9H2,1-2H3
InChIKeyGSUJHKSYIJQARL-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.52
Rot. Bonds9

About 6-(3-methoxypropylsulfanyl)hexan-2-one

6-(3-methoxypropylsulfanyl)hexan-2-one (PubChem CID 63855950) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 6-(3-methoxypropylsulfanyl)hexan-2-one.

Molecular Properties

Compound Name6-(3-methoxypropylsulfanyl)hexan-2-one
PubChem CID63855950
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name6-(3-methoxypropylsulfanyl)hexan-2-one
SMILESCOCCCSCCCCC(C)=O
InChIInChI=1S/C10H20O2S/c1-10(11)6-3-4-8-13-9-5-7-12-2/h3-9H2,1-2H3
InChIKeyGSUJHKSYIJQARL-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

17-methoxyheptadecan-2-one
CID 59530855
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
10-propylsulfanyldecan-2-one
CID 158917708
methyl 2-(5-oxohexylsulfanyl)acetate
CID 43793928
3-(5-methoxypentylsulfanyl)propanoic acid
CID 57305032
5-methoxypentan-2-one acetate
CID 123446374
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
4-(3-methoxypropylsulfanyl)butan-1-amine
CID 63856674
2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
8-[4-(3-methoxypropyl)piperazin-1-yl]octan-2-one
CID 171083706
4-methoxybutyl 5-oxohexanoate
CID 162425985

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropylsulfanyl)hexan-2-one?
The IUPAC name of 6-(3-methoxypropylsulfanyl)hexan-2-one (CID 63855950) is 6-(3-methoxypropylsulfanyl)hexan-2-one.
What is the SMILES notation for 6-(3-methoxypropylsulfanyl)hexan-2-one?
The canonical SMILES for 6-(3-methoxypropylsulfanyl)hexan-2-one is COCCCSCCCCC(C)=O.
What is the InChIKey of 6-(3-methoxypropylsulfanyl)hexan-2-one?
The InChIKey is GSUJHKSYIJQARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-10(11)6-3-4-8-13-9-5-7-12-2/h3-9H2,1-2H3.
What are the key properties of 6-(3-methoxypropylsulfanyl)hexan-2-one?
6-(3-methoxypropylsulfanyl)hexan-2-one has a molecular weight of 204.33 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylsulfanyl)hexan-2-one is sourced from PubChem (CID 63855950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).