[(3S)-3-methylsulfanylhexyl] acetate

C9H18O2S — CID 51382059

IUPAC[(3S)-3-methylsulfanylhexyl] acetate
SMILESCCC[C@@H](CCOC(C)=O)SC
InChIInChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyVIQXICKUKPVFRK-VIFPVBQESA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds6

About [(3S)-3-methylsulfanylhexyl] acetate

[(3S)-3-methylsulfanylhexyl] acetate (PubChem CID 51382059) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is [(3S)-3-methylsulfanylhexyl] acetate.

Molecular Properties

Compound Name[(3S)-3-methylsulfanylhexyl] acetate
PubChem CID51382059
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name[(3S)-3-methylsulfanylhexyl] acetate
SMILESCCC[C@@H](CCOC(C)=O)SC
InChIInChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyVIQXICKUKPVFRK-VIFPVBQESA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 [(3S)-3-methylsulfanylhexyl] acetate?
The IUPAC name of [(3S)-3-methylsulfanylhexyl] acetate (CID 51382059) is [(3S)-3-methylsulfanylhexyl] acetate.
What is the SMILES notation for [(3S)-3-methylsulfanylhexyl] acetate?
The canonical SMILES for [(3S)-3-methylsulfanylhexyl] acetate is CCC[C@@H](CCOC(C)=O)SC.
What is the InChIKey of [(3S)-3-methylsulfanylhexyl] acetate?
The InChIKey is VIQXICKUKPVFRK-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of [(3S)-3-methylsulfanylhexyl] acetate?
[(3S)-3-methylsulfanylhexyl] acetate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylsulfanylhexyl] acetate is sourced from PubChem (CID 51382059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).