O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate

C18H26O4S2 — CID 11406076

IUPACO-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate
SMILESCSC(=S)OC1[C@@H](C)OC(C)(C)O[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C18H26O4S2/c1-13-15(20-16(23)24-5)18(4,22-17(2,3)21-13)12-19-11-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t13-,15?,18+/m1/s1
InChIKeyINXHKARBBALBCH-CLIJRUEWSA-N
MW370.54 g/mol
LogP4.17
Rot. Bonds5

About O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate

O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate (PubChem CID 11406076) has the molecular formula C18H26O4S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate
PubChem CID11406076
Molecular FormulaC18H26O4S2
Molecular Weight370.54 g/mol
Exact Mass370.13
IUPAC NameO-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate
SMILESCSC(=S)OC1[C@@H](C)OC(C)(C)O[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C18H26O4S2/c1-13-15(20-16(23)24-5)18(4,22-17(2,3)21-13)12-19-11-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t13-,15?,18+/m1/s1
InChIKeyINXHKARBBALBCH-CLIJRUEWSA-N
XLogP4.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
CID 10810085
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
CID 57053674
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
CID 123841413
CID 123841413
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
CID 59680938
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404
(3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol
CID 70558417

Frequently Asked Questions

What is the IUPAC name of O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate (CID 11406076) is O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate is CSC(=S)OC1[C@@H](C)OC(C)(C)O[C@@]1(C)COCc1ccccc1.
What is the InChIKey of O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate?
The InChIKey is INXHKARBBALBCH-CLIJRUEWSA-N. The full InChI is InChI=1S/C18H26O4S2/c1-13-15(20-16(23)24-5)18(4,22-17(2,3)21-13)12-19-11-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t13-,15?,18+/m1/s1.
What are the key properties of O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate?
O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate has a molecular weight of 370.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 11406076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).