bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene

C66H108N4O4S4 — CID 159425118

IUPACbis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene
SMILESCC.CC.CC.CC.CC.Cc1ccccc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C
InChIInChI=1S/C8H10.2C6H9NO.2C6H9NS.2C6H8O.2C6H8S.5C2H6/c1-7-5-3-4-6-8(7)2;4*1-4-5(2)7-8-6(4)3;4*1-5-3-4-7-6(5)2;5*1-2/h3-6H,1-2H3;4*1-3H3;4*3-4H,1-2H3;5*1-2H3
InChIKeyLQGDZHMKBOLRRQ-UHFFFAOYSA-N
MW1149.88 g/mol
LogP23.29
Rot. Bonds

About bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene

bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene (PubChem CID 159425118) has the molecular formula C66H108N4O4S4 and a molecular weight of 1149.88 g/mol. Its IUPAC name is bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene.

Molecular Properties

Compound Namebis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene
PubChem CID159425118
Molecular FormulaC66H108N4O4S4
Molecular Weight1149.88 g/mol
Exact Mass1148.73
IUPAC Namebis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene
SMILESCC.CC.CC.CC.CC.Cc1ccccc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C
InChIInChI=1S/C8H10.2C6H9NO.2C6H9NS.2C6H8O.2C6H8S.5C2H6/c1-7-5-3-4-6-8(7)2;4*1-4-5(2)7-8-6(4)3;4*1-5-3-4-7-6(5)2;5*1-2/h3-6H,1-2H3;4*1-3H3;4*3-4H,1-2H3;5*1-2H3
InChIKeyLQGDZHMKBOLRRQ-UHFFFAOYSA-N
XLogP23.29
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.88
LogP ≤ 523.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene with MolForge

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Related Compounds

2-Tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane
CID 157074805
Bis(2,4-dimethylfuran);2,5-dimethylfuran;2,3-dimethylthiophene;bis(2,4-dimethylthiophene);2,5-dimethylthiophene;2-methylfuran;3-methylfuran;3-methyl-1,2-oxazole;2-methylthiophene;3-methylthiophene
CID 157787712
2-Propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158038521
1-Phenyl-2-benzofuran;3-phenyl-1-benzofuran;3-phenyl-1,2-benzothiazole;3-phenyl-2,1-benzothiazole;1-phenyl-2-benzothiophene;3-phenyl-1-benzothiophene;3-phenyl-1,2-benzoxazole;3-phenyl-2,1-benzoxazole
CID 158049427
Bis(2,3-dimethylfuran);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene
CID 158260150
Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-thiazole;3-propan-2-ylthiophene
CID 158324267
Bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole)
CID 158598082
Ethane;2-methylfuran;3-methylfuran;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;5-methyl-1,2-thiazole;2-methylthiophene;3-methylthiophene
CID 160689828
1-Methyl-2-benzofuran;3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;1-methyl-2-benzothiophene;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole
CID 160771209
Bis(2,3-dimethylfuran);bis(4,5-dimethyl-1,2-oxazole);bis(4,5-dimethyl-1,2-thiazole);bis(2,3-dimethylthiophene);ethane;1,2-xylene
CID 161073598
2-Tert-butylfuran;3-tert-butylfuran;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 161968477

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene?
The IUPAC name of bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene (CID 159425118) is bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene.
What is the SMILES notation for bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene?
The canonical SMILES for bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene is CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C.
What is the InChIKey of bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene?
The InChIKey is LQGDZHMKBOLRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2C6H9NO.2C6H9NS.2C6H8O.2C6H8S.5C2H6/c1-7-5-3-4-6-8(7)2;4*1-4-5(2)7-8-6(4)3;4*1-5-3-4-7-6(5)2;5*1-2/h3-6H,1-2H3;4*1-3H3;4*3-4H,1-2H3;5*1-2H3.
What are the key properties of bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene?
bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene has a molecular weight of 1149.88 g/mol, XLogP of 23.29, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylfuran);bis(2,3-dimethylthiophene);ethane;bis(3,4,5-trimethyl-1,2-oxazole);bis(3,4,5-trimethyl-1,2-thiazole);1,2-xylene is sourced from PubChem (CID 159425118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).