ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide

C77H185N5O4S2 — CID 157067421

IUPACethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC1=NOCC1.CC1CCOCC1.CC1CCS(=O)CC1.CC1CCSCC1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cocn1
InChIInChI=1S/3C6H7N.C6H12OS.C6H12O.C6H12S.C4H5NO.C4H7NO.8C2H6.17CH4/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6-2-4-8(7)5-3-6;2*1-6-2-4-7-5-3-6;1-4-2-6-3-5-4;1-4-2-3-6-5-4;8*1-2;;;;;;;;;;;;;;;;;/h3*2-5H,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3;2-3H,1H3;2-3H2,1H3;8*1-2H3;17*1H4
InChIKeyACAQQOYRJKSVDM-UHFFFAOYSA-N
MW1309.49 g/mol
LogP29.71
Rot. Bonds

About ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide

ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide (PubChem CID 157067421) has the molecular formula C77H185N5O4S2 and a molecular weight of 1309.49 g/mol. Its IUPAC name is ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide.

Molecular Properties

Compound Nameethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide
PubChem CID157067421
Molecular FormulaC77H185N5O4S2
Molecular Weight1309.49 g/mol
Exact Mass1308.39
IUPAC Nameethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC1=NOCC1.CC1CCOCC1.CC1CCS(=O)CC1.CC1CCSCC1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cocn1
InChIInChI=1S/3C6H7N.C6H12OS.C6H12O.C6H12S.C4H5NO.C4H7NO.8C2H6.17CH4/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6-2-4-8(7)5-3-6;2*1-6-2-4-7-5-3-6;1-4-2-6-3-5-4;1-4-2-3-6-5-4;8*1-2;;;;;;;;;;;;;;;;;/h3*2-5H,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3;2-3H,1H3;2-3H2,1H3;8*1-2H3;17*1H4
InChIKeyACAQQOYRJKSVDM-UHFFFAOYSA-N
XLogP29.71
TPSA112.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.49
LogP ≤ 529.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide?
The IUPAC name of ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide (CID 157067421) is ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide.
What is the SMILES notation for ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide?
The canonical SMILES for ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC1=NOCC1.CC1CCOCC1.CC1CCS(=O)CC1.CC1CCSCC1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cocn1.
What is the InChIKey of ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide?
The InChIKey is ACAQQOYRJKSVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.C6H12OS.C6H12O.C6H12S.C4H5NO.C4H7NO.8C2H6.17CH4/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6-2-4-8(7)5-3-6;2*1-6-2-4-7-5-3-6;1-4-2-6-3-5-4;1-4-2-3-6-5-4;8*1-2;;;;;;;;;;;;;;;;;/h3*2-5H,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3;2-3H,1H3;2-3H2,1H3;8*1-2H3;17*1H4.
What are the key properties of ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide?
ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide has a molecular weight of 1309.49 g/mol, XLogP of 29.71, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;3-methyl-4,5-dihydro-1,2-oxazole;4-methyloxane;4-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylthiane;4-methylthiane 1-oxide is sourced from PubChem (CID 157067421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).