O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate

C19H30O3S2 — CID 138977387

IUPACO-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC1CC(C)(C)C2CCC3(C)OC(=O)CC3C2(C)C1
InChIInChI=1S/C19H30O3S2/c1-6-21-16(23)24-12-10-17(2,3)13-7-8-19(5)14(9-15(20)22-19)18(13,4)11-12/h12-14H,6-11H2,1-5H3
InChIKeyZJRPDAOWXNHDAS-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.97
Rot. Bonds2

About O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate

O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate (PubChem CID 138977387) has the molecular formula C19H30O3S2 and a molecular weight of 370.58 g/mol. Its IUPAC name is O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate
PubChem CID138977387
Molecular FormulaC19H30O3S2
Molecular Weight370.58 g/mol
Exact Mass370.16
IUPAC NameO-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC1CC(C)(C)C2CCC3(C)OC(=O)CC3C2(C)C1
InChIInChI=1S/C19H30O3S2/c1-6-21-16(23)24-12-10-17(2,3)13-7-8-19(5)14(9-15(20)22-19)18(13,4)11-12/h12-14H,6-11H2,1-5H3
InChIKeyZJRPDAOWXNHDAS-UHFFFAOYSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate with MolForge

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Related Compounds

(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 164887829
8-chloro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 162410007
(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 166130483
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 157371004
3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 123771473
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,8-dione;(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;bis((3aR,5aS,8S,9aS,9bR)-8-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one)
CID 159256680
O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate
CID 10798885
2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol
CID 163105655
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate
CID 11243949
CID 100975621
CID 100975621

Frequently Asked Questions

What is the IUPAC name of O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate (CID 138977387) is O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate is CCOC(=S)SC1CC(C)(C)C2CCC3(C)OC(=O)CC3C2(C)C1.
What is the InChIKey of O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate?
The InChIKey is ZJRPDAOWXNHDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S2/c1-6-21-16(23)24-12-10-17(2,3)13-7-8-19(5)14(9-15(20)22-19)18(13,4)11-12/h12-14H,6-11H2,1-5H3.
What are the key properties of O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate?
O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate has a molecular weight of 370.58 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate is sourced from PubChem (CID 138977387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).