butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne

C37H96O3S — CID 158525668

IUPACbutane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne
SMILESC.C.C.C.C.C.C.C.C=C(C)CC.CC#CCC.CC=CCC.CCC(C)O.CCCC.CCOC.CCSOC
InChIInChI=1S/2C5H10.C5H8.C4H10O.C4H10.C3H8OS.C3H8O.8CH4/c1-4-5(2)3;2*1-3-5-4-2;1-3-4(2)5;1-3-4-2;1-3-5-4-2;1-3-4-2;;;;;;;;/h2,4H2,1,3H3;3,5H,4H2,1-2H3;3H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;3H2,1-2H3;8*1H4
InChIKeyHMTGPWSOXWRDJV-UHFFFAOYSA-N
MW621.24 g/mol
LogP14.99
Rot. Bonds7

About butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne

butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne (PubChem CID 158525668) has the molecular formula C37H96O3S and a molecular weight of 621.24 g/mol. Its IUPAC name is butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne.

Molecular Properties

Compound Namebutane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne
PubChem CID158525668
Molecular FormulaC37H96O3S
Molecular Weight621.24 g/mol
Exact Mass620.71
IUPAC Namebutane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne
SMILESC.C.C.C.C.C.C.C.C=C(C)CC.CC#CCC.CC=CCC.CCC(C)O.CCCC.CCOC.CCSOC
InChIInChI=1S/2C5H10.C5H8.C4H10O.C4H10.C3H8OS.C3H8O.8CH4/c1-4-5(2)3;2*1-3-5-4-2;1-3-4(2)5;1-3-4-2;1-3-5-4-2;1-3-4-2;;;;;;;;/h2,4H2,1,3H3;3,5H,4H2,1-2H3;3H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;3H2,1-2H3;8*1H4
InChIKeyHMTGPWSOXWRDJV-UHFFFAOYSA-N
XLogP14.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.24
LogP ≤ 514.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne?
The IUPAC name of butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne (CID 158525668) is butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne.
What is the SMILES notation for butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne?
The canonical SMILES for butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne is C.C.C.C.C.C.C.C.C=C(C)CC.CC#CCC.CC=CCC.CCC(C)O.CCCC.CCOC.CCSOC.
What is the InChIKey of butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne?
The InChIKey is HMTGPWSOXWRDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10.C5H8.C4H10O.C4H10.C3H8OS.C3H8O.8CH4/c1-4-5(2)3;2*1-3-5-4-2;1-3-4(2)5;1-3-4-2;1-3-5-4-2;1-3-4-2;;;;;;;;/h2,4H2,1,3H3;3,5H,4H2,1-2H3;3H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;3H2,1-2H3;8*1H4.
What are the key properties of butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne?
butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne has a molecular weight of 621.24 g/mol, XLogP of 14.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butan-2-ol;methane;methoxyethane;methoxysulfanylethane;2-methylbut-1-ene;pent-2-ene;pent-2-yne is sourced from PubChem (CID 158525668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).