S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate

C15H30O3S — CID 10039891

IUPACS-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate
SMILESCCCCCCCCOC[C@H](CO)SC(=O)CCC
InChIInChI=1S/C15H30O3S/c1-3-5-6-7-8-9-11-18-13-14(12-16)19-15(17)10-4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyQXFYIKUVWRDTRA-AWEZNQCLSA-N
MW290.47 g/mol
LogP3.78
Rot. Bonds13

About S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate

S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate (PubChem CID 10039891) has the molecular formula C15H30O3S and a molecular weight of 290.47 g/mol. Its IUPAC name is S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate.

Molecular Properties

Compound NameS-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate
PubChem CID10039891
Molecular FormulaC15H30O3S
Molecular Weight290.47 g/mol
Exact Mass290.19
IUPAC NameS-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate
SMILESCCCCCCCCOC[C@H](CO)SC(=O)CCC
InChIInChI=1S/C15H30O3S/c1-3-5-6-7-8-9-11-18-13-14(12-16)19-15(17)10-4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyQXFYIKUVWRDTRA-AWEZNQCLSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate?
The IUPAC name of S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate (CID 10039891) is S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate.
What is the SMILES notation for S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate?
The canonical SMILES for S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate is CCCCCCCCOC[C@H](CO)SC(=O)CCC.
What is the InChIKey of S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate?
The InChIKey is QXFYIKUVWRDTRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H30O3S/c1-3-5-6-7-8-9-11-18-13-14(12-16)19-15(17)10-4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1.
What are the key properties of S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate?
S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate has a molecular weight of 290.47 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate is sourced from PubChem (CID 10039891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).