S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate

C21H27NO4S — CID 57009828

IUPACS-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)OC[C@H]3[C@H]12
InChIInChI=1S/C21H27NO4S/c1-20-7-5-13(23)9-12(20)10-16(27-19(25)22(3)4)17-14(20)6-8-21(2)15(17)11-26-18(21)24/h5,7,9,14-17H,6,8,10-11H2,1-4H3/t14-,15-,16+,17+,20-,21-/m0/s1
InChIKeyKSQPBLYUGPQTKH-XSUYJZTMSA-N
MW389.52 g/mol
LogP3.45
Rot. Bonds1

About S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate

S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate (PubChem CID 57009828) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate
PubChem CID57009828
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameS-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)OC[C@H]3[C@H]12
InChIInChI=1S/C21H27NO4S/c1-20-7-5-13(23)9-12(20)10-16(27-19(25)22(3)4)17-14(20)6-8-21(2)15(17)11-26-18(21)24/h5,7,9,14-17H,6,8,10-11H2,1-4H3/t14-,15-,16+,17+,20-,21-/m0/s1
InChIKeyKSQPBLYUGPQTKH-XSUYJZTMSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate (CID 57009828) is S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate is CN(C)C(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)OC[C@H]3[C@H]12.
What is the InChIKey of S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate?
The InChIKey is KSQPBLYUGPQTKH-XSUYJZTMSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-20-7-5-13(23)9-12(20)10-16(27-19(25)22(3)4)17-14(20)6-8-21(2)15(17)11-26-18(21)24/h5,7,9,14-17H,6,8,10-11H2,1-4H3/t14-,15-,16+,17+,20-,21-/m0/s1.
What are the key properties of S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate?
S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate has a molecular weight of 389.52 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 57009828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).