2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane

C59H89NOS5 — CID 157362690

IUPAC2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane
SMILESC.CC.CC1=C(C)CCC1.CCCCCCCCCCC.Cc1cc2sc(C)c(C)c2o1.Cc1cc2sc(C)c(C)c2s1.Cc1sc2cc(C)n(C)c2c1C.Cc1sc2ccccc2c1C
InChIInChI=1S/C11H24.C10H13NS.C10H10S.C9H10OS.C9H10S2.C7H12.C2H6.CH4/c1-3-5-7-9-11-10-8-6-4-2;1-6-5-9-10(11(6)4)7(2)8(3)12-9;1-7-8(2)11-10-6-4-3-5-9(7)10;2*1-5-4-8-9(10-5)6(2)7(3)11-8;1-6-4-3-5-7(6)2;1-2;/h3-11H2,1-2H3;5H,1-4H3;3-6H,1-2H3;2*4H,1-3H3;3-5H2,1-2H3;1-2H3;1H4
InChIKeyBIVAOGTUSVYXCA-UHFFFAOYSA-N
MW988.70 g/mol
LogP22.70
Rot. Bonds8

About 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane

2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane (PubChem CID 157362690) has the molecular formula C59H89NOS5 and a molecular weight of 988.70 g/mol. Its IUPAC name is 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane.

Molecular Properties

Compound Name2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane
PubChem CID157362690
Molecular FormulaC59H89NOS5
Molecular Weight988.70 g/mol
Exact Mass987.55
IUPAC Name2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane
SMILESC.CC.CC1=C(C)CCC1.CCCCCCCCCCC.Cc1cc2sc(C)c(C)c2o1.Cc1cc2sc(C)c(C)c2s1.Cc1sc2cc(C)n(C)c2c1C.Cc1sc2ccccc2c1C
InChIInChI=1S/C11H24.C10H13NS.C10H10S.C9H10OS.C9H10S2.C7H12.C2H6.CH4/c1-3-5-7-9-11-10-8-6-4-2;1-6-5-9-10(11(6)4)7(2)8(3)12-9;1-7-8(2)11-10-6-4-3-5-9(7)10;2*1-5-4-8-9(10-5)6(2)7(3)11-8;1-6-4-3-5-7(6)2;1-2;/h3-11H2,1-2H3;5H,1-4H3;3-6H,1-2H3;2*4H,1-3H3;3-5H2,1-2H3;1-2H3;1H4
InChIKeyBIVAOGTUSVYXCA-UHFFFAOYSA-N
XLogP22.70
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.70
LogP ≤ 522.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane?
The IUPAC name of 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane (CID 157362690) is 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane.
What is the SMILES notation for 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane?
The canonical SMILES for 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane is C.CC.CC1=C(C)CCC1.CCCCCCCCCCC.Cc1cc2sc(C)c(C)c2o1.Cc1cc2sc(C)c(C)c2s1.Cc1sc2cc(C)n(C)c2c1C.Cc1sc2ccccc2c1C.
What is the InChIKey of 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane?
The InChIKey is BIVAOGTUSVYXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.C10H13NS.C10H10S.C9H10OS.C9H10S2.C7H12.C2H6.CH4/c1-3-5-7-9-11-10-8-6-4-2;1-6-5-9-10(11(6)4)7(2)8(3)12-9;1-7-8(2)11-10-6-4-3-5-9(7)10;2*1-5-4-8-9(10-5)6(2)7(3)11-8;1-6-4-3-5-7(6)2;1-2;/h3-11H2,1-2H3;5H,1-4H3;3-6H,1-2H3;2*4H,1-3H3;3-5H2,1-2H3;1-2H3;1H4.
What are the key properties of 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane?
2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane has a molecular weight of 988.70 g/mol, XLogP of 22.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclopentene;ethane;methane;2,3,4,5-tetramethylthieno[3,2-b]pyrrole;2,5,6-trimethylthieno[3,2-b]furan;2,5,6-trimethylthieno[3,2-b]thiophene;undecane is sourced from PubChem (CID 157362690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).