benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)

C54H76O2S4 — CID 159668909

IUPACbenzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)
SMILESCC.CC.CC.CC.CC.CC.CC.CSC.O=c1c2ccccc2sc2ccccc12.O=c1c2ccccc2sc2ccccc12.Sc1ccccc1.c1ccccc1
InChIInChI=1S/2C13H8OS.C6H6S.C6H6.C2H6S.7C2H6/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3-2;7*1-2/h2*1-8H;1-5,7H;1-6H;1-2H3;7*1-2H3
InChIKeyMTTMUTGHNNMJLB-UHFFFAOYSA-N
MW885.47 g/mol
LogP18.65
Rot. Bonds

About benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)

benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one) (PubChem CID 159668909) has the molecular formula C54H76O2S4 and a molecular weight of 885.47 g/mol. Its IUPAC name is benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one).

Molecular Properties

Compound Namebenzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)
PubChem CID159668909
Molecular FormulaC54H76O2S4
Molecular Weight885.47 g/mol
Exact Mass884.47
IUPAC Namebenzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)
SMILESCC.CC.CC.CC.CC.CC.CC.CSC.O=c1c2ccccc2sc2ccccc12.O=c1c2ccccc2sc2ccccc12.Sc1ccccc1.c1ccccc1
InChIInChI=1S/2C13H8OS.C6H6S.C6H6.C2H6S.7C2H6/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3-2;7*1-2/h2*1-8H;1-5,7H;1-6H;1-2H3;7*1-2H3
InChIKeyMTTMUTGHNNMJLB-UHFFFAOYSA-N
XLogP18.65
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.47
LogP ≤ 518.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1'-biphenyl;thioxanthen-9-one
CID 159774057
aniline;thioxanthen-9-one
CID 157172339
2-methylprop-2-enoic acid;thioxanthen-9-one
CID 174860771
bis(dibenzothiophene);ethane
CID 143921746
2-phenylsulfanylthioxanthen-9-one
CID 66915289
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
1-methoxy-2-(2-methoxyethoxy)ethane;thioxanthen-9-one
CID 165009765
2-tert-butylthioxanthen-9-one
CID 15593710
ethane;1H-thioxanthen-1-id-9-one;yttrium
CID 171522112
(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium
CID 87202897
2-nitrothioxanthen-9-one
CID 12754955
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316

Frequently Asked Questions

What is the IUPAC name of benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)?
The IUPAC name of benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one) (CID 159668909) is benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one).
What is the SMILES notation for benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)?
The canonical SMILES for benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one) is CC.CC.CC.CC.CC.CC.CC.CSC.O=c1c2ccccc2sc2ccccc12.O=c1c2ccccc2sc2ccccc12.Sc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)?
The InChIKey is MTTMUTGHNNMJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8OS.C6H6S.C6H6.C2H6S.7C2H6/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3-2;7*1-2/h2*1-8H;1-5,7H;1-6H;1-2H3;7*1-2H3.
What are the key properties of benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)?
benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one) has a molecular weight of 885.47 g/mol, XLogP of 18.65, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one) is sourced from PubChem (CID 159668909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).