methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate

C16H22O2S — CID 23266700

IUPACmethyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CC1C(C)(C)CCCC21C
InChIInChI=1S/C16H22O2S/c1-15(2)6-5-7-16(3)10-8-12(14(17)18-4)19-11(10)9-13(15)16/h8,13H,5-7,9H2,1-4H3
InChIKeySZIVKWSUTZISKA-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.17
Rot. Bonds1

About methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate

methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate (PubChem CID 23266700) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate
PubChem CID23266700
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namemethyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CC1C(C)(C)CCCC21C
InChIInChI=1S/C16H22O2S/c1-15(2)6-5-7-16(3)10-8-12(14(17)18-4)19-11(10)9-13(15)16/h8,13H,5-7,9H2,1-4H3
InChIKeySZIVKWSUTZISKA-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
CID 23265588
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
methyl 5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylate
CID 134341773
methyl 5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylate
CID 55252787
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 638511
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
1-(3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 22297961
methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate
CID 58253511
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate?
The IUPAC name of methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate (CID 23266700) is methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate?
The canonical SMILES for methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate is COC(=O)c1cc2c(s1)CC1C(C)(C)CCCC21C.
What is the InChIKey of methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate?
The InChIKey is SZIVKWSUTZISKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-15(2)6-5-7-16(3)10-8-12(14(17)18-4)19-11(10)9-13(15)16/h8,13H,5-7,9H2,1-4H3.
What are the key properties of methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate?
methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate has a molecular weight of 278.42 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate is sourced from PubChem (CID 23266700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).