[(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate

C18H31NO5S2 — CID 102398494

IUPAC[(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H31NO5S2/c1-7-19(8-2)16(25)26-10-12-14-15(24-18(5,6)23-14)13(21-12)11-9-20-17(3,4)22-11/h11-15H,7-10H2,1-6H3/t11-,12?,13-,14-,15+/m1/s1
InChIKeyDWEKTZJMMODBNL-ZWBVZUSMSA-N
MW405.58 g/mol
LogP2.79
Rot. Bonds5

About [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate

[(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate (PubChem CID 102398494) has the molecular formula C18H31NO5S2 and a molecular weight of 405.58 g/mol. Its IUPAC name is [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate
PubChem CID102398494
Molecular FormulaC18H31NO5S2
Molecular Weight405.58 g/mol
Exact Mass405.16
IUPAC Name[(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H31NO5S2/c1-7-19(8-2)16(25)26-10-12-14-15(24-18(5,6)23-14)13(21-12)11-9-20-17(3,4)22-11/h11-15H,7-10H2,1-6H3/t11-,12?,13-,14-,15+/m1/s1
InChIKeyDWEKTZJMMODBNL-ZWBVZUSMSA-N
XLogP2.79
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate with MolForge

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Related Compounds

[(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl N,N-diethylcarbamodithioate
CID 71745822
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
O-[(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] methylsulfanylmethanethioate
CID 135077732
3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl acetate
CID 164889178
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(2R)-N,N-diethyl-2-hydroxy-2-[(1R,2S,6R,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
CID 10595513
O-[(3aS,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] [[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbothioyldisulfanyl]methanethioate
CID 99653089
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate?
The IUPAC name of [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate (CID 102398494) is [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate?
The canonical SMILES for [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate?
The InChIKey is DWEKTZJMMODBNL-ZWBVZUSMSA-N. The full InChI is InChI=1S/C18H31NO5S2/c1-7-19(8-2)16(25)26-10-12-14-15(24-18(5,6)23-14)13(21-12)11-9-20-17(3,4)22-11/h11-15H,7-10H2,1-6H3/t11-,12?,13-,14-,15+/m1/s1.
What are the key properties of [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate?
[(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate has a molecular weight of 405.58 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 102398494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).