S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate

C21H32O4S — CID 59585089

IUPACS-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate
SMILESCCCCO[C@H]1O[C@H](CSC(C)=O)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H32O4S/c1-5-6-12-23-21-20(24-13-18-10-8-7-9-11-18)16(3)15(2)19(25-21)14-26-17(4)22/h7-11,15-16,19-21H,5-6,12-14H2,1-4H3/t15-,16-,19+,20+,21-/m0/s1
InChIKeyROYNVJFOXVMNLH-KHDMTIDOSA-N
MW380.55 g/mol
LogP4.67
Rot. Bonds9

About S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate

S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate (PubChem CID 59585089) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate
PubChem CID59585089
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC NameS-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate
SMILESCCCCO[C@H]1O[C@H](CSC(C)=O)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H32O4S/c1-5-6-12-23-21-20(24-13-18-10-8-7-9-11-18)16(3)15(2)19(25-21)14-26-17(4)22/h7-11,15-16,19-21H,5-6,12-14H2,1-4H3/t15-,16-,19+,20+,21-/m0/s1
InChIKeyROYNVJFOXVMNLH-KHDMTIDOSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate with MolForge

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Related Compounds

S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate
CID 11430295
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide
CID 165026614
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066
S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate
CID 73041952
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
[(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
CID 167554070
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
tert-butyl-[[(3S,4S)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 158326767
[(2S,4S,5R)-2-[(3S,4R,6R)-4-butoxy-5,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-ethyl-4-methyloxolan-3-yl] acetate
CID 167680469
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553

Frequently Asked Questions

What is the IUPAC name of S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate (CID 59585089) is S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate is CCCCO[C@H]1O[C@H](CSC(C)=O)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1.
What is the InChIKey of S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate?
The InChIKey is ROYNVJFOXVMNLH-KHDMTIDOSA-N. The full InChI is InChI=1S/C21H32O4S/c1-5-6-12-23-21-20(24-13-18-10-8-7-9-11-18)16(3)15(2)19(25-21)14-26-17(4)22/h7-11,15-16,19-21H,5-6,12-14H2,1-4H3/t15-,16-,19+,20+,21-/m0/s1.
What are the key properties of S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate?
S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate has a molecular weight of 380.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 59585089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).