S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate

C14H24O3S — CID 11022039

IUPACS-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
SMILESCCCCCCC[C@@H]1C[C@@H](CSC(C)=O)OC1=O
InChIInChI=1S/C14H24O3S/c1-3-4-5-6-7-8-12-9-13(17-14(12)16)10-18-11(2)15/h12-13H,3-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyLDYVOKOOBHHZGZ-OLZOCXBDSA-N
MW272.41 g/mol
LogP3.56
Rot. Bonds8

About S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate

S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate (PubChem CID 11022039) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
PubChem CID11022039
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC NameS-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
SMILESCCCCCCC[C@@H]1C[C@@H](CSC(C)=O)OC1=O
InChIInChI=1S/C14H24O3S/c1-3-4-5-6-7-8-12-9-13(17-14(12)16)10-18-11(2)15/h12-13H,3-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyLDYVOKOOBHHZGZ-OLZOCXBDSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
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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Related Compounds

(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
CID 10990947
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
5-hydroxy-3-undecyloxolan-2-one
CID 10199009
[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate
CID 6339332
5-methyl-3-nonyloxolan-2-one
CID 143081065
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea
CID 6140667
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea
CID 7336108

Frequently Asked Questions

What is the IUPAC name of S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate (CID 11022039) is S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate is CCCCCCC[C@@H]1C[C@@H](CSC(C)=O)OC1=O.
What is the InChIKey of S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate?
The InChIKey is LDYVOKOOBHHZGZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24O3S/c1-3-4-5-6-7-8-12-9-13(17-14(12)16)10-18-11(2)15/h12-13H,3-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate?
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate has a molecular weight of 272.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 11022039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).