[(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

C13H23NO7S3 — CID 71745822

IUPAC[(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
SMILESCCN(CC)C(=S)SC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)O
InChIInChI=1S/C13H23NO7S3/c1-5-14(6-2)12(22)23-7-8-9(21-24(15,16)17)10-11(18-8)20-13(3,4)19-10/h8-11H,5-7H2,1-4H3,(H,15,16,17)/t8-,9+,10-,11-/m1/s1
InChIKeyNVRUFXNHKYRNCF-LMLFDSFASA-N
MW401.53 g/mol
LogP1.41
Rot. Bonds6

About [(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

[(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 (PubChem CID 71745822) has the molecular formula C13H23NO7S3 and a molecular weight of 401.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71745822
Molecular FormulaC13H23NO7S3
Molecular Weight401.53 g/mol
Exact Mass401.06
IUPAC Name[(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
SMILESCCN(CC)C(=S)SC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)O
InChIInChI=1S/C13H23NO7S3/c1-5-14(6-2)12(22)23-7-8-9(21-24(15,16)17)10-11(18-8)20-13(3,4)19-10/h8-11H,5-7H2,1-4H3,(H,15,16,17)/t8-,9+,10-,11-/m1/s1
InChIKeyNVRUFXNHKYRNCF-LMLFDSFASA-N
XLogP1.41
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(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 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 pyrrolidine-1-carbodithioate
CID 71746360
S-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-methylsulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 11709627
[(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
[(3aR,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-yl] hydrogen sulfate
CID 101418336
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 56649707
[(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 10337553
S-[[(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 101383773
[(5R)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 46208385
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 88884433
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate
CID 122398481
[(3aR,5S,6S,6aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 129437979
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN(CC)C(=S)SC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(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?
The InChIKey is NVRUFXNHKYRNCF-LMLFDSFASA-N. The full InChI is InChI=1S/C13H23NO7S3/c1-5-14(6-2)12(22)23-7-8-9(21-24(15,16)17)10-11(18-8)20-13(3,4)19-10/h8-11H,5-7H2,1-4H3,(H,15,16,17)/t8-,9+,10-,11-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 401.53 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71745822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).