methyl 3-methyl-3-propylsulfanylbutanoate

C9H18O2S — CID 88577551

IUPACmethyl 3-methyl-3-propylsulfanylbutanoate
SMILESCCCSC(C)(C)CC(=O)OC
InChIInChI=1S/C9H18O2S/c1-5-6-12-9(2,3)7-8(10)11-4/h5-7H2,1-4H3
InChIKeyRDVUDUOACQQKPC-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds5

About methyl 3-methyl-3-propylsulfanylbutanoate

methyl 3-methyl-3-propylsulfanylbutanoate (PubChem CID 88577551) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is methyl 3-methyl-3-propylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-3-propylsulfanylbutanoate
PubChem CID88577551
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namemethyl 3-methyl-3-propylsulfanylbutanoate
SMILESCCCSC(C)(C)CC(=O)OC
InChIInChI=1S/C9H18O2S/c1-5-6-12-9(2,3)7-8(10)11-4/h5-7H2,1-4H3
InChIKeyRDVUDUOACQQKPC-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-propylsulfanylbutanoate?
The IUPAC name of methyl 3-methyl-3-propylsulfanylbutanoate (CID 88577551) is methyl 3-methyl-3-propylsulfanylbutanoate.
What is the SMILES notation for methyl 3-methyl-3-propylsulfanylbutanoate?
The canonical SMILES for methyl 3-methyl-3-propylsulfanylbutanoate is CCCSC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 3-methyl-3-propylsulfanylbutanoate?
The InChIKey is RDVUDUOACQQKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-6-12-9(2,3)7-8(10)11-4/h5-7H2,1-4H3.
What are the key properties of methyl 3-methyl-3-propylsulfanylbutanoate?
methyl 3-methyl-3-propylsulfanylbutanoate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-propylsulfanylbutanoate is sourced from PubChem (CID 88577551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).