3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate

C9H17O2S- — CID 162770510

IUPAC3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate
SMILESCC(C)SCC(C(=O)[O-])C(C)C
InChIInChI=1S/C9H18O2S/c1-6(2)8(9(10)11)5-12-7(3)4/h6-8H,5H2,1-4H3,(H,10,11)/p-1
InChIKeySKMHXIRUKSILSN-UHFFFAOYSA-M
MW189.30 g/mol
LogP1.15
Rot. Bonds5

About 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate

3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate (PubChem CID 162770510) has the molecular formula C9H17O2S- and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate.

Molecular Properties

Compound Name3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate
PubChem CID162770510
Molecular FormulaC9H17O2S-
Molecular Weight189.30 g/mol
Exact Mass189.10
IUPAC Name3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate
SMILESCC(C)SCC(C(=O)[O-])C(C)C
InChIInChI=1S/C9H18O2S/c1-6(2)8(9(10)11)5-12-7(3)4/h6-8H,5H2,1-4H3,(H,10,11)/p-1
InChIKeySKMHXIRUKSILSN-UHFFFAOYSA-M
XLogP1.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate?
The IUPAC name of 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate (CID 162770510) is 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate.
What is the SMILES notation for 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate?
The canonical SMILES for 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate is CC(C)SCC(C(=O)[O-])C(C)C.
What is the InChIKey of 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate?
The InChIKey is SKMHXIRUKSILSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O2S/c1-6(2)8(9(10)11)5-12-7(3)4/h6-8H,5H2,1-4H3,(H,10,11)/p-1.
What are the key properties of 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate?
3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate has a molecular weight of 189.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(propan-2-ylsulfanylmethyl)butanoate is sourced from PubChem (CID 162770510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).