2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate

C14H22O6S2 — CID 11245044

IUPAC2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate
SMILESCCSC(=O)C1=C(C(=O)SCC)O[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C14H22O6S2/c1-7-21-11(15)9-10(12(16)22-8-2)20-14(4,18-6)13(3,17-5)19-9/h7-8H2,1-6H3/t13-,14-/m1/s1
InChIKeyLHWTWZCXSCBNQX-ZIAGYGMSSA-N
MW350.46 g/mol
LogP2.53
Rot. Bonds6

About 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate

2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate (PubChem CID 11245044) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate.

Molecular Properties

Compound Name2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate
PubChem CID11245044
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate
SMILESCCSC(=O)C1=C(C(=O)SCC)O[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C14H22O6S2/c1-7-21-11(15)9-10(12(16)22-8-2)20-14(4,18-6)13(3,17-5)19-9/h7-8H2,1-6H3/t13-,14-/m1/s1
InChIKeyLHWTWZCXSCBNQX-ZIAGYGMSSA-N
XLogP2.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl 2-methoxyethanethioate
CID 15145870
S-ethyl 2-hydroxyethanethioate
CID 57098490
S-ethyl (2R,3R,4aR,5R,7aR)-5-(4-chlorophenyl)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11189632
S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate
CID 88837286
(5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11735637
S-ethyl 4-methylbenzenecarbothioate
CID 11182981
methyl (4R,5R)-4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)-4,5-dimethyl-1,3-dioxolane-2-carboxylate
CID 10924286
(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
CID 71415044
methyl 5-methoxy-4,4,5-trimethyl-2-oxooxolane-3-carboxylate
CID 10262742
methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
CID 11482659
S-ethyl 5-methyl-1H-pyrrole-2-carbothioate
CID 119091995
methyl (2S)-2-amino-2-(5-ethylfuran-2-yl)acetate
CID 171213571

Frequently Asked Questions

What is the IUPAC name of 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate?
The IUPAC name of 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate (CID 11245044) is 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate.
What is the SMILES notation for 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate?
The canonical SMILES for 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate is CCSC(=O)C1=C(C(=O)SCC)O[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate?
The InChIKey is LHWTWZCXSCBNQX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-7-21-11(15)9-10(12(16)22-8-2)20-14(4,18-6)13(3,17-5)19-9/h7-8H2,1-6H3/t13-,14-/m1/s1.
What are the key properties of 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate?
2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate has a molecular weight of 350.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-S,3-S-diethyl (5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxine-2,3-dicarbothioate is sourced from PubChem (CID 11245044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).