tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane

C45H98Cl2O3S — CID 160640678

IUPACtris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane
SMILESCCC(CSC)OC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.COC(CCl)CCl.COC1CCC1
InChIInChI=1S/3C10H22.C6H14OS.C5H10O.C4H8Cl2O/c3*1-3-5-7-9-10-8-6-4-2;1-4-6(7-2)5-8-3;1-6-5-3-2-4-5;1-7-4(2-5)3-6/h3*3-10H2,1-2H3;6H,4-5H2,1-3H3;5H,2-4H2,1H3;4H,2-3H2,1H3
InChIKeyRJDAPFSVBPQZPC-UHFFFAOYSA-N
MW790.25 g/mol
LogP16.88
Rot. Bonds29

About tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane

tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane (PubChem CID 160640678) has the molecular formula C45H98Cl2O3S and a molecular weight of 790.25 g/mol. Its IUPAC name is tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane.

Molecular Properties

Compound Nametris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane
PubChem CID160640678
Molecular FormulaC45H98Cl2O3S
Molecular Weight790.25 g/mol
Exact Mass788.66
IUPAC Nametris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane
SMILESCCC(CSC)OC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.COC(CCl)CCl.COC1CCC1
InChIInChI=1S/3C10H22.C6H14OS.C5H10O.C4H8Cl2O/c3*1-3-5-7-9-10-8-6-4-2;1-4-6(7-2)5-8-3;1-6-5-3-2-4-5;1-7-4(2-5)3-6/h3*3-10H2,1-2H3;6H,4-5H2,1-3H3;5H,2-4H2,1H3;4H,2-3H2,1H3
InChIKeyRJDAPFSVBPQZPC-UHFFFAOYSA-N
XLogP16.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.25
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane?
The IUPAC name of tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane (CID 160640678) is tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane.
What is the SMILES notation for tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane?
The canonical SMILES for tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane is CCC(CSC)OC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.COC(CCl)CCl.COC1CCC1.
What is the InChIKey of tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane?
The InChIKey is RJDAPFSVBPQZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H22.C6H14OS.C5H10O.C4H8Cl2O/c3*1-3-5-7-9-10-8-6-4-2;1-4-6(7-2)5-8-3;1-6-5-3-2-4-5;1-7-4(2-5)3-6/h3*3-10H2,1-2H3;6H,4-5H2,1-3H3;5H,2-4H2,1H3;4H,2-3H2,1H3.
What are the key properties of tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane?
tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane has a molecular weight of 790.25 g/mol, XLogP of 16.88, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(decane);1,3-dichloro-2-methoxypropane;methoxycyclobutane;2-methoxy-1-methylsulfanylbutane is sourced from PubChem (CID 160640678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).