[(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate

C14H26O4S — CID 119081678

IUPAC[(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H](CS)COC(=O)CCCC
InChIInChI=1S/C14H26O4S/c1-3-5-7-9-14(16)18-12(11-19)10-17-13(15)8-6-4-2/h12,19H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyPZLOBDXBPUBHHQ-GFCCVEGCSA-N
MW290.42 g/mol
LogP3.14
Rot. Bonds11

About [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate

[(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate (PubChem CID 119081678) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate.

Molecular Properties

Compound Name[(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate
PubChem CID119081678
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name[(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H](CS)COC(=O)CCCC
InChIInChI=1S/C14H26O4S/c1-3-5-7-9-14(16)18-12(11-19)10-17-13(15)8-6-4-2/h12,19H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyPZLOBDXBPUBHHQ-GFCCVEGCSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Mercaptohexyl hexanoate
CID 536987
Propylene glycol dihexanoate
CID 349945
(S)-3-Mercaptohexyl pentanoate
CID 546093
Mercaptoethyl caproate
CID 31568
Hexanedioic acid, 1,6-bis(2-mercaptoethyl) ester
CID 82442
[(2R)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate
CID 44468172
(2s)-1-(Pentanoyloxy)propan-2-Yl Hexanoate
CID 137348162
Thioethyl hexanoate
CID 22183068
di-O-octanoylthioglycerol
CID 53738770
Hexanedioic acid, 1-(2-mercaptoethyl) 6-methyl ester
CID 116943
[(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate
CID 14680588
[(2R)-1-dodecanoyloxy-3-sulfanylpropan-2-yl] octadecanoate
CID 44201364

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate?
The IUPAC name of [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate (CID 119081678) is [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate.
What is the SMILES notation for [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate?
The canonical SMILES for [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate is CCCCCC(=O)O[C@@H](CS)COC(=O)CCCC.
What is the InChIKey of [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate?
The InChIKey is PZLOBDXBPUBHHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26O4S/c1-3-5-7-9-14(16)18-12(11-19)10-17-13(15)8-6-4-2/h12,19H,3-11H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate?
[(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate has a molecular weight of 290.42 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate is sourced from PubChem (CID 119081678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).