methyl 4-methylsulfanylpentanoate

C7H14O2S — CID 131138398

IUPACmethyl 4-methylsulfanylpentanoate
SMILESCOC(=O)CCC(C)SC
InChIInChI=1S/C7H14O2S/c1-6(10-3)4-5-7(8)9-2/h6H,4-5H2,1-3H3
InChIKeyCZDVRXFTROITCF-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds4

About methyl 4-methylsulfanylpentanoate

methyl 4-methylsulfanylpentanoate (PubChem CID 131138398) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is methyl 4-methylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanylpentanoate
PubChem CID131138398
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namemethyl 4-methylsulfanylpentanoate
SMILESCOC(=O)CCC(C)SC
InChIInChI=1S/C7H14O2S/c1-6(10-3)4-5-7(8)9-2/h6H,4-5H2,1-3H3
InChIKeyCZDVRXFTROITCF-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanylpentanoate?
The IUPAC name of methyl 4-methylsulfanylpentanoate (CID 131138398) is methyl 4-methylsulfanylpentanoate.
What is the SMILES notation for methyl 4-methylsulfanylpentanoate?
The canonical SMILES for methyl 4-methylsulfanylpentanoate is COC(=O)CCC(C)SC.
What is the InChIKey of methyl 4-methylsulfanylpentanoate?
The InChIKey is CZDVRXFTROITCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-6(10-3)4-5-7(8)9-2/h6H,4-5H2,1-3H3.
What are the key properties of methyl 4-methylsulfanylpentanoate?
methyl 4-methylsulfanylpentanoate has a molecular weight of 162.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanylpentanoate is sourced from PubChem (CID 131138398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).