methyl 2-propan-2-ylsulfanylpropanoate

C7H14O2S — CID 14364613

IUPACmethyl 2-propan-2-ylsulfanylpropanoate
SMILESCOC(=O)C(C)SC(C)C
InChIInChI=1S/C7H14O2S/c1-5(2)10-6(3)7(8)9-4/h5-6H,1-4H3
InChIKeyUDPVUVPWNBWJAH-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds3

About methyl 2-propan-2-ylsulfanylpropanoate

methyl 2-propan-2-ylsulfanylpropanoate (PubChem CID 14364613) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is methyl 2-propan-2-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-propan-2-ylsulfanylpropanoate
PubChem CID14364613
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namemethyl 2-propan-2-ylsulfanylpropanoate
SMILESCOC(=O)C(C)SC(C)C
InChIInChI=1S/C7H14O2S/c1-5(2)10-6(3)7(8)9-4/h5-6H,1-4H3
InChIKeyUDPVUVPWNBWJAH-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

Methyl 3-mercaptopropionate
CID 18050
Methyl 3-methylthiopropionate
CID 61641
Methyl (methylthio)acetate
CID 85522
Ethyl 3-(methylthio)propionate
CID 61592
Methyl 3-(methylthio)butanoate
CID 547907
Methyl 2-(methylthio)-butyrate
CID 560572
3,3'-Thiobis(methyl propionate)
CID 77781
Methyl 2-mercaptopropionate
CID 103858
Methyl 4-(methylthio)butyrate
CID 65425
Dimethylsulfoniopropionate
CID 23736
Propanoic acid, 3-((2-methoxy-2-oxoethyl)thio)-, methyl ester
CID 81891
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-ylsulfanylpropanoate?
The IUPAC name of methyl 2-propan-2-ylsulfanylpropanoate (CID 14364613) is methyl 2-propan-2-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-propan-2-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-propan-2-ylsulfanylpropanoate is COC(=O)C(C)SC(C)C.
What is the InChIKey of methyl 2-propan-2-ylsulfanylpropanoate?
The InChIKey is UDPVUVPWNBWJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-5(2)10-6(3)7(8)9-4/h5-6H,1-4H3.
What are the key properties of methyl 2-propan-2-ylsulfanylpropanoate?
methyl 2-propan-2-ylsulfanylpropanoate has a molecular weight of 162.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-ylsulfanylpropanoate is sourced from PubChem (CID 14364613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).