ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

C53H113N7O2S4 — CID 167670183

IUPACethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccsc1.c1cnoc1.c1cnsc1.c1cscn1.c1ncon1.c1ncsn1
InChIInChI=1S/C4H4S.6C4H10.C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S.6C2H6/c1-2-4-5-3-1;6*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;6*1-2/h1-4H;6*4H,1-3H3;3*1-3H;2*1-2H;6*1-2H3
InChIKeyTZHFCTUVPMWOEK-UHFFFAOYSA-N
MW1008.80 g/mol
LogP21.45
Rot. Bonds

About ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 167670183) has the molecular formula C53H113N7O2S4 and a molecular weight of 1008.80 g/mol. Its IUPAC name is ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Nameethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
PubChem CID167670183
Molecular FormulaC53H113N7O2S4
Molecular Weight1008.80 g/mol
Exact Mass1007.78
IUPAC Nameethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccsc1.c1cnoc1.c1cnsc1.c1cscn1.c1ncon1.c1ncsn1
InChIInChI=1S/C4H4S.6C4H10.C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S.6C2H6/c1-2-4-5-3-1;6*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;6*1-2/h1-4H;6*4H,1-3H3;3*1-3H;2*1-2H;6*1-2H3
InChIKeyTZHFCTUVPMWOEK-UHFFFAOYSA-N
XLogP21.45
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.80
LogP ≤ 521.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

1,2-oxazole;1,3-thiazole;thiophene
CID 164873410
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CID 160721528
furan;1,2-oxazole;1,3-oxazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
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CID 159207304
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furan;9-methylcarbazole;tris(1,2-oxazole);tris(1,3-oxazole);1,2-thiazole;bis(1,3-thiazole);thiophene;1,3-xylene
CID 167684793
oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;tris(1,3-thiazole);1H-1,2,4-triazole;2H-triazole
CID 163732590
ethane;2-methylpropane;1,3-thiazole
CID 90889940
ethane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157084765
ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole
CID 159640608
1H-imidazole;1,2-oxazole;1,3-oxazole;propane;pyridine;1,3-thiazole;thiophene
CID 158040610
cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)
CID 161256786

Frequently Asked Questions

What is the IUPAC name of ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?
The IUPAC name of ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (CID 167670183) is ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.
What is the SMILES notation for ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?
The canonical SMILES for ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccsc1.c1cnoc1.c1cnsc1.c1cscn1.c1ncon1.c1ncsn1.
What is the InChIKey of ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?
The InChIKey is TZHFCTUVPMWOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4S.6C4H10.C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S.6C2H6/c1-2-4-5-3-1;6*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;6*1-2/h1-4H;6*4H,1-3H3;3*1-3H;2*1-2H;6*1-2H3.
What are the key properties of ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?
ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 1008.80 g/mol, XLogP of 21.45, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 167670183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).