2-tert-butylsulfanylethyl propanoate

C9H18O2S — CID 14965543

IUPAC2-tert-butylsulfanylethyl propanoate
SMILESCCC(=O)OCCSC(C)(C)C
InChIInChI=1S/C9H18O2S/c1-5-8(10)11-6-7-12-9(2,3)4/h5-7H2,1-4H3
InChIKeyKTRQZFSCGOMSOX-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds4

About 2-tert-butylsulfanylethyl propanoate

2-tert-butylsulfanylethyl propanoate (PubChem CID 14965543) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-tert-butylsulfanylethyl propanoate.

Molecular Properties

Compound Name2-tert-butylsulfanylethyl propanoate
PubChem CID14965543
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-tert-butylsulfanylethyl propanoate
SMILESCCC(=O)OCCSC(C)(C)C
InChIInChI=1S/C9H18O2S/c1-5-8(10)11-6-7-12-9(2,3)4/h5-7H2,1-4H3
InChIKeyKTRQZFSCGOMSOX-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylethyl propanoate?
The IUPAC name of 2-tert-butylsulfanylethyl propanoate (CID 14965543) is 2-tert-butylsulfanylethyl propanoate.
What is the SMILES notation for 2-tert-butylsulfanylethyl propanoate?
The canonical SMILES for 2-tert-butylsulfanylethyl propanoate is CCC(=O)OCCSC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanylethyl propanoate?
The InChIKey is KTRQZFSCGOMSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-8(10)11-6-7-12-9(2,3)4/h5-7H2,1-4H3.
What are the key properties of 2-tert-butylsulfanylethyl propanoate?
2-tert-butylsulfanylethyl propanoate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylethyl propanoate is sourced from PubChem (CID 14965543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).