methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate

C12H20O3S — CID 15035412

IUPACmethyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate
SMILESCOC(=O)C(C)(C)CC(=O)CSCC1CC1
InChIInChI=1S/C12H20O3S/c1-12(2,11(14)15-3)6-10(13)8-16-7-9-4-5-9/h9H,4-8H2,1-3H3
InChIKeyRGOIVPULQYLNFB-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.29
Rot. Bonds7

About methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate

methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate (PubChem CID 15035412) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate
PubChem CID15035412
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Namemethyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate
SMILESCOC(=O)C(C)(C)CC(=O)CSCC1CC1
InChIInChI=1S/C12H20O3S/c1-12(2,11(14)15-3)6-10(13)8-16-7-9-4-5-9/h9H,4-8H2,1-3H3
InChIKeyRGOIVPULQYLNFB-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate?
The IUPAC name of methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate (CID 15035412) is methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate.
What is the SMILES notation for methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate?
The canonical SMILES for methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate is COC(=O)C(C)(C)CC(=O)CSCC1CC1.
What is the InChIKey of methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate?
The InChIKey is RGOIVPULQYLNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-12(2,11(14)15-3)6-10(13)8-16-7-9-4-5-9/h9H,4-8H2,1-3H3.
What are the key properties of methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate?
methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate has a molecular weight of 244.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate is sourced from PubChem (CID 15035412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).