O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate

C16H26O2S2 — CID 11243949

IUPACO-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC1CCC[C@@]2(C)C(=O)CC(C(C)C)[C@@H]12
InChIInChI=1S/C16H26O2S2/c1-5-18-15(19)20-12-7-6-8-16(4)13(17)9-11(10(2)3)14(12)16/h10-12,14H,5-9H2,1-4H3/t11?,12?,14-,16-/m0/s1
InChIKeyASDKYXIGBXFCHD-KAASVAGXSA-N
MW314.52 g/mol
LogP4.46
Rot. Bonds3

About O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate

O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate (PubChem CID 11243949) has the molecular formula C16H26O2S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate
PubChem CID11243949
Molecular FormulaC16H26O2S2
Molecular Weight314.52 g/mol
Exact Mass314.14
IUPAC NameO-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC1CCC[C@@]2(C)C(=O)CC(C(C)C)[C@@H]12
InChIInChI=1S/C16H26O2S2/c1-5-18-15(19)20-12-7-6-8-16(4)13(17)9-11(10(2)3)14(12)16/h10-12,14H,5-9H2,1-4H3/t11?,12?,14-,16-/m0/s1
InChIKeyASDKYXIGBXFCHD-KAASVAGXSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate with MolForge

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Related Compounds

O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate
CID 10798885
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CID 101352598
diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate
CID 101030366
O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate
CID 101352601
ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
CID 69021781
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
ethyl 2-(2-propan-2-ylcyclohexyl)acetate
CID 58689217
O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate
CID 101231756
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate?
The IUPAC name of 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) is O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate is CCOC(=S)SC1CCC[C@@]2(C)C(=O)CC(C(C)C)[C@@H]12.
What is the InChIKey of O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate?
The InChIKey is ASDKYXIGBXFCHD-KAASVAGXSA-N. The full InChI is InChI=1S/C16H26O2S2/c1-5-18-15(19)20-12-7-6-8-16(4)13(17)9-11(10(2)3)14(12)16/h10-12,14H,5-9H2,1-4H3/t11?,12?,14-,16-/m0/s1.
What are the key properties of O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate?
O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate has a molecular weight of 314.52 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate is sourced from PubChem (CID 11243949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).