[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate

C16H24O7S2 — CID 14261497

IUPAC[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C16H24O7S2/c1-15(2,3)13(18)19-7-8(17)9-10(21-14(24)25-6)11-12(20-9)23-16(4,5)22-11/h9-12H,7H2,1-6H3/t9-,10+,11-,12-/m1/s1
InChIKeyQNOFQOFGCJQQMQ-WRWGMCAJSA-N
MW392.50 g/mol
LogP2.05
Rot. Bonds4

About [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate

[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 14261497) has the molecular formula C16H24O7S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID14261497
Molecular FormulaC16H24O7S2
Molecular Weight392.50 g/mol
Exact Mass392.10
IUPAC Name[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C16H24O7S2/c1-15(2,3)13(18)19-7-8(17)9-10(21-14(24)25-6)11-12(20-9)23-16(4,5)22-11/h9-12H,7H2,1-6H3/t9-,10+,11-,12-/m1/s1
InChIKeyQNOFQOFGCJQQMQ-WRWGMCAJSA-N
XLogP2.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate (CID 14261497) is [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate is CSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)COC(=O)C(C)(C)C.
What is the InChIKey of [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is QNOFQOFGCJQQMQ-WRWGMCAJSA-N. The full InChI is InChI=1S/C16H24O7S2/c1-15(2,3)13(18)19-7-8(17)9-10(21-14(24)25-6)11-12(20-9)23-16(4,5)22-11/h9-12H,7H2,1-6H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 392.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-methylsulfanylcarbothioyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14261497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).