propan-2-yl (6S)-6-methylsulfanylnonanoate

C13H26O2S — CID 130330639

IUPACpropan-2-yl (6S)-6-methylsulfanylnonanoate
SMILESCCC[C@@H](CCCCC(=O)OC(C)C)SC
InChIInChI=1S/C13H26O2S/c1-5-8-12(16-4)9-6-7-10-13(14)15-11(2)3/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyQFASISKHDDFYAD-LBPRGKRZSA-N
MW246.42 g/mol
LogP4.03
Rot. Bonds9

About propan-2-yl (6S)-6-methylsulfanylnonanoate

propan-2-yl (6S)-6-methylsulfanylnonanoate (PubChem CID 130330639) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is propan-2-yl (6S)-6-methylsulfanylnonanoate.

Molecular Properties

Compound Namepropan-2-yl (6S)-6-methylsulfanylnonanoate
PubChem CID130330639
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Namepropan-2-yl (6S)-6-methylsulfanylnonanoate
SMILESCCC[C@@H](CCCCC(=O)OC(C)C)SC
InChIInChI=1S/C13H26O2S/c1-5-8-12(16-4)9-6-7-10-13(14)15-11(2)3/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyQFASISKHDDFYAD-LBPRGKRZSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.03
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 propan-2-yl (6S)-6-methylsulfanylnonanoate?
The IUPAC name of propan-2-yl (6S)-6-methylsulfanylnonanoate (CID 130330639) is propan-2-yl (6S)-6-methylsulfanylnonanoate.
What is the SMILES notation for propan-2-yl (6S)-6-methylsulfanylnonanoate?
The canonical SMILES for propan-2-yl (6S)-6-methylsulfanylnonanoate is CCC[C@@H](CCCCC(=O)OC(C)C)SC.
What is the InChIKey of propan-2-yl (6S)-6-methylsulfanylnonanoate?
The InChIKey is QFASISKHDDFYAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26O2S/c1-5-8-12(16-4)9-6-7-10-13(14)15-11(2)3/h11-12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of propan-2-yl (6S)-6-methylsulfanylnonanoate?
propan-2-yl (6S)-6-methylsulfanylnonanoate has a molecular weight of 246.42 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-6-methylsulfanylnonanoate is sourced from PubChem (CID 130330639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).