2-propylsulfanyloctan-4-one

C11H22OS — CID 88902639

IUPAC2-propylsulfanyloctan-4-one
SMILESCCCCC(=O)CC(C)SCCC
InChIInChI=1S/C11H22OS/c1-4-6-7-11(12)9-10(3)13-8-5-2/h10H,4-9H2,1-3H3
InChIKeyLDSDVDOAEMGQKX-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.67
Rot. Bonds8

About 2-propylsulfanyloctan-4-one

2-propylsulfanyloctan-4-one (PubChem CID 88902639) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 2-propylsulfanyloctan-4-one.

Molecular Properties

Compound Name2-propylsulfanyloctan-4-one
PubChem CID88902639
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name2-propylsulfanyloctan-4-one
SMILESCCCCC(=O)CC(C)SCCC
InChIInChI=1S/C11H22OS/c1-4-6-7-11(12)9-10(3)13-8-5-2/h10H,4-9H2,1-3H3
InChIKeyLDSDVDOAEMGQKX-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-oxooctan-2-ylsulfanyl)propanoic acid
CID 146278131
2-aminooctan-4-one
CID 116555826
propyl 3-propylsulfanylbutanoate
CID 88902575
3-propylsulfanylbutanehydrazide
CID 63582677
2-methylhexadecan-4-one
CID 63411798
N-(2,2-dimethylpropyl)-3-propylsulfanylbutanamide
CID 88943998
2-hydroxyundecan-4-one
CID 57218315
1,1-dimethoxyheptan-3-one
CID 10397274
7-methyldec-8-en-5-one
CID 71382182
3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate
CID 88944056
2-methylhexadecane-4,7-dione
CID 57053022
methyl 3-nonylsulfanylbutanoate
CID 66115524

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyloctan-4-one?
The IUPAC name of 2-propylsulfanyloctan-4-one (CID 88902639) is 2-propylsulfanyloctan-4-one.
What is the SMILES notation for 2-propylsulfanyloctan-4-one?
The canonical SMILES for 2-propylsulfanyloctan-4-one is CCCCC(=O)CC(C)SCCC.
What is the InChIKey of 2-propylsulfanyloctan-4-one?
The InChIKey is LDSDVDOAEMGQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-4-6-7-11(12)9-10(3)13-8-5-2/h10H,4-9H2,1-3H3.
What are the key properties of 2-propylsulfanyloctan-4-one?
2-propylsulfanyloctan-4-one has a molecular weight of 202.36 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyloctan-4-one is sourced from PubChem (CID 88902639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).