(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one

C13H24O2S — CID 132551224

IUPAC(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
SMILESCCCCCCCC[C@@H]1OC(=O)C[C@H]1SC
InChIInChI=1S/C13H24O2S/c1-3-4-5-6-7-8-9-11-12(16-2)10-13(14)15-11/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyUBGLESNJWMGYLT-NWDGAFQWSA-N
MW244.40 g/mol
LogP3.78
Rot. Bonds8

About (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one

(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one (PubChem CID 132551224) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
PubChem CID132551224
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
SMILESCCCCCCCC[C@@H]1OC(=O)C[C@H]1SC
InChIInChI=1S/C13H24O2S/c1-3-4-5-6-7-8-9-11-12(16-2)10-13(14)15-11/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyUBGLESNJWMGYLT-NWDGAFQWSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.78
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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Related Compounds

(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
4-dodecyloxetan-2-one
CID 90110174
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
CID 11402416
6-hexyl-5-methyloxan-2-one
CID 72789677
5-methyl-6-nonyloxan-2-one
CID 177459233
butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
CID 170769406
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
(5R,6S)-5-iodo-6-pentyloxan-2-one
CID 132521395
(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 177431421
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(4R)-4-nonoxyoxetan-2-one
CID 175477617

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one?
The IUPAC name of (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one (CID 132551224) is (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one.
What is the SMILES notation for (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one?
The canonical SMILES for (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one is CCCCCCCC[C@@H]1OC(=O)C[C@H]1SC.
What is the InChIKey of (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one?
The InChIKey is UBGLESNJWMGYLT-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24O2S/c1-3-4-5-6-7-8-9-11-12(16-2)10-13(14)15-11/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one?
(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one has a molecular weight of 244.40 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one is sourced from PubChem (CID 132551224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).