methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate

C12H22O3S — CID 57147069

IUPACmethyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate
SMILESCOC(=O)C(S)C(C(=O)CC(C)C)C(C)C
InChIInChI=1S/C12H22O3S/c1-7(2)6-9(13)10(8(3)4)11(16)12(14)15-5/h7-8,10-11,16H,6H2,1-5H3
InChIKeyXTEYSAORXAHWOA-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.35
Rot. Bonds6

About methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate

methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate (PubChem CID 57147069) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate.

Molecular Properties

Compound Namemethyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate
PubChem CID57147069
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate
SMILESCOC(=O)C(S)C(C(=O)CC(C)C)C(C)C
InChIInChI=1S/C12H22O3S/c1-7(2)6-9(13)10(8(3)4)11(16)12(14)15-5/h7-8,10-11,16H,6H2,1-5H3
InChIKeyXTEYSAORXAHWOA-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate?
The IUPAC name of methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate (CID 57147069) is methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate.
What is the SMILES notation for methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate?
The canonical SMILES for methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate is COC(=O)C(S)C(C(=O)CC(C)C)C(C)C.
What is the InChIKey of methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate?
The InChIKey is XTEYSAORXAHWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-7(2)6-9(13)10(8(3)4)11(16)12(14)15-5/h7-8,10-11,16H,6H2,1-5H3.
What are the key properties of methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate?
methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate has a molecular weight of 246.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate is sourced from PubChem (CID 57147069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).