methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane

C41H94O4S — CID 160595210

IUPACmethane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane
SMILESC.CCCOCCC(C)C.CCCOCCC(C)C.CCCOCCC(C)C.CCCOCCC(C)C.CCCSCCC(C)C
InChIInChI=1S/4C8H18O.C8H18S.CH4/c5*1-4-6-9-7-5-8(2)3;/h5*8H,4-7H2,1-3H3;1H4
InChIKeyRDNPWZQPRNPEFR-UHFFFAOYSA-N
MW683.27 g/mol
LogP13.65
Rot. Bonds25

About methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane

methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane (PubChem CID 160595210) has the molecular formula C41H94O4S and a molecular weight of 683.27 g/mol. Its IUPAC name is methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane.

Molecular Properties

Compound Namemethane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane
PubChem CID160595210
Molecular FormulaC41H94O4S
Molecular Weight683.27 g/mol
Exact Mass682.69
IUPAC Namemethane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane
SMILESC.CCCOCCC(C)C.CCCOCCC(C)C.CCCOCCC(C)C.CCCOCCC(C)C.CCCSCCC(C)C
InChIInChI=1S/4C8H18O.C8H18S.CH4/c5*1-4-6-9-7-5-8(2)3;/h5*8H,4-7H2,1-3H3;1H4
InChIKeyRDNPWZQPRNPEFR-UHFFFAOYSA-N
XLogP13.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.27
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane?
The IUPAC name of methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane (CID 160595210) is methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane.
What is the SMILES notation for methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane?
The canonical SMILES for methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane is C.CCCOCCC(C)C.CCCOCCC(C)C.CCCOCCC(C)C.CCCOCCC(C)C.CCCSCCC(C)C.
What is the InChIKey of methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane?
The InChIKey is RDNPWZQPRNPEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H18O.C8H18S.CH4/c5*1-4-6-9-7-5-8(2)3;/h5*8H,4-7H2,1-3H3;1H4.
What are the key properties of methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane?
methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane has a molecular weight of 683.27 g/mol, XLogP of 13.65, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane is sourced from PubChem (CID 160595210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).