tert-butyl (3S)-3-propylsulfanylbutanoate

C11H22O2S — CID 134967972

IUPACtert-butyl (3S)-3-propylsulfanylbutanoate
SMILESCCCS[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-6-7-14-9(2)8-10(12)13-11(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyAAKMWESMJIFLME-VIFPVBQESA-N
MW218.36 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl (3S)-3-propylsulfanylbutanoate

tert-butyl (3S)-3-propylsulfanylbutanoate (PubChem CID 134967972) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-propylsulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-propylsulfanylbutanoate
PubChem CID134967972
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Nametert-butyl (3S)-3-propylsulfanylbutanoate
SMILESCCCS[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-6-7-14-9(2)8-10(12)13-11(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyAAKMWESMJIFLME-VIFPVBQESA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-propylsulfanylbutanoate?
The IUPAC name of tert-butyl (3S)-3-propylsulfanylbutanoate (CID 134967972) is tert-butyl (3S)-3-propylsulfanylbutanoate.
What is the SMILES notation for tert-butyl (3S)-3-propylsulfanylbutanoate?
The canonical SMILES for tert-butyl (3S)-3-propylsulfanylbutanoate is CCCS[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-propylsulfanylbutanoate?
The InChIKey is AAKMWESMJIFLME-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22O2S/c1-6-7-14-9(2)8-10(12)13-11(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-propylsulfanylbutanoate?
tert-butyl (3S)-3-propylsulfanylbutanoate has a molecular weight of 218.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-propylsulfanylbutanoate is sourced from PubChem (CID 134967972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).