benzene;ethane;bis(propan-2-one);sulfane

C26H50O2S — CID 158412996

IUPACbenzene;ethane;bis(propan-2-one);sulfane
SMILESCC.CC.CC.CC.CC(C)=O.CC(C)=O.S.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C3H6O.4C2H6.H2S/c2*1-2-4-6-5-3-1;2*1-3(2)4;4*1-2;/h2*1-6H;2*1-2H3;4*1-2H3;1H2
InChIKeyGZNSDMIIWVTTGZ-UHFFFAOYSA-N
MW426.75 g/mol
LogP8.78
Rot. Bonds

About benzene;ethane;bis(propan-2-one);sulfane

benzene;ethane;bis(propan-2-one);sulfane (PubChem CID 158412996) has the molecular formula C26H50O2S and a molecular weight of 426.75 g/mol. Its IUPAC name is benzene;ethane;bis(propan-2-one);sulfane.

Molecular Properties

Compound Namebenzene;ethane;bis(propan-2-one);sulfane
PubChem CID158412996
Molecular FormulaC26H50O2S
Molecular Weight426.75 g/mol
Exact Mass426.35
IUPAC Namebenzene;ethane;bis(propan-2-one);sulfane
SMILESCC.CC.CC.CC.CC(C)=O.CC(C)=O.S.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C3H6O.4C2H6.H2S/c2*1-2-4-6-5-3-1;2*1-3(2)4;4*1-2;/h2*1-6H;2*1-2H3;4*1-2H3;1H2
InChIKeyGZNSDMIIWVTTGZ-UHFFFAOYSA-N
XLogP8.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.75
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;bis(propan-2-one);sulfane?
The IUPAC name of benzene;ethane;bis(propan-2-one);sulfane (CID 158412996) is benzene;ethane;bis(propan-2-one);sulfane.
What is the SMILES notation for benzene;ethane;bis(propan-2-one);sulfane?
The canonical SMILES for benzene;ethane;bis(propan-2-one);sulfane is CC.CC.CC.CC.CC(C)=O.CC(C)=O.S.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;bis(propan-2-one);sulfane?
The InChIKey is GZNSDMIIWVTTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C3H6O.4C2H6.H2S/c2*1-2-4-6-5-3-1;2*1-3(2)4;4*1-2;/h2*1-6H;2*1-2H3;4*1-2H3;1H2.
What are the key properties of benzene;ethane;bis(propan-2-one);sulfane?
benzene;ethane;bis(propan-2-one);sulfane has a molecular weight of 426.75 g/mol, XLogP of 8.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;bis(propan-2-one);sulfane is sourced from PubChem (CID 158412996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).