[(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate

C25H33NO3S2 — CID 101085076

IUPAC[(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C)O1
InChIInChI=1S/C25H33NO3S2/c1-4-26(5-2)25(30)31-23-16-22(27-17-20-12-8-6-9-13-20)24(19(3)29-23)28-18-21-14-10-7-11-15-21/h6-15,19,22-24H,4-5,16-18H2,1-3H3/t19-,22-,23?,24-/m0/s1
InChIKeyOCGCWLNIESIXRH-FYEORBFXSA-N
MW459.68 g/mol
LogP5.65
Rot. Bonds9

About [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate

[(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 101085076) has the molecular formula C25H33NO3S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate
PubChem CID101085076
Molecular FormulaC25H33NO3S2
Molecular Weight459.68 g/mol
Exact Mass459.19
IUPAC Name[(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C)O1
InChIInChI=1S/C25H33NO3S2/c1-4-26(5-2)25(30)31-23-16-22(27-17-20-12-8-6-9-13-20)24(19(3)29-23)28-18-21-14-10-7-11-15-21/h6-15,19,22-24H,4-5,16-18H2,1-3H3/t19-,22-,23?,24-/m0/s1
InChIKeyOCGCWLNIESIXRH-FYEORBFXSA-N
XLogP5.65
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate with MolForge

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Related Compounds

(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 10042151
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
(3R,4S,5S,6R)-2-ethylsulfanyl-N,N,6-trimethyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 67153035
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
tert-butyl-dimethyl-[(2R,3R,4S,6S)-2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxysilane
CID 73292656
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
(2S,3R,4R,5S,6S)-2-ethylsulfanyl-3-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 101480240
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-methyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 24827705
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate (CID 101085076) is [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C)O1.
What is the InChIKey of [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is OCGCWLNIESIXRH-FYEORBFXSA-N. The full InChI is InChI=1S/C25H33NO3S2/c1-4-26(5-2)25(30)31-23-16-22(27-17-20-12-8-6-9-13-20)24(19(3)29-23)28-18-21-14-10-7-11-15-21/h6-15,19,22-24H,4-5,16-18H2,1-3H3/t19-,22-,23?,24-/m0/s1.
What are the key properties of [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate?
[(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 459.68 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 101085076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).