1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene

C30H36O2S3 — CID 161175426

IUPAC1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
SMILESCSc1ccc(C(=O)CCCCCCCC(=O)c2ccc(SC)cc2)cc1.CSc1ccccc1
InChIInChI=1S/C23H28O2S2.C7H8S/c1-26-20-14-10-18(11-15-20)22(24)8-6-4-3-5-7-9-23(25)19-12-16-21(27-2)17-13-19;1-8-7-5-3-2-4-6-7/h10-17H,3-9H2,1-2H3;2-6H,1H3
InChIKeyURSVMBWTZNZXKE-UHFFFAOYSA-N
MW524.82 g/mol
LogP9.34
Rot. Bonds13

About 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene

1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene (PubChem CID 161175426) has the molecular formula C30H36O2S3 and a molecular weight of 524.82 g/mol. Its IUPAC name is 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene.

Molecular Properties

Compound Name1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
PubChem CID161175426
Molecular FormulaC30H36O2S3
Molecular Weight524.82 g/mol
Exact Mass524.19
IUPAC Name1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
SMILESCSc1ccc(C(=O)CCCCCCCC(=O)c2ccc(SC)cc2)cc1.CSc1ccccc1
InChIInChI=1S/C23H28O2S2.C7H8S/c1-26-20-14-10-18(11-15-20)22(24)8-6-4-3-5-7-9-23(25)19-12-16-21(27-2)17-13-19;1-8-7-5-3-2-4-6-7/h10-17H,3-9H2,1-2H3;2-6H,1H3
InChIKeyURSVMBWTZNZXKE-UHFFFAOYSA-N
XLogP9.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.82
LogP ≤ 59.34
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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Related Compounds

1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1,15-diphenylpentadecane-1,15-dione
CID 159981687
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
1-phenylheptadecan-1-one
CID 577626
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
N'-methyl-4-(4-methylsulfanylphenyl)-4-oxo-N'-phenylbutanehydrazide
CID 44759171
1-phenylheptane-1,6-dione
CID 11333176

Frequently Asked Questions

What is the IUPAC name of 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene?
The IUPAC name of 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene (CID 161175426) is 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene.
What is the SMILES notation for 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene?
The canonical SMILES for 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene is CSc1ccc(C(=O)CCCCCCCC(=O)c2ccc(SC)cc2)cc1.CSc1ccccc1.
What is the InChIKey of 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene?
The InChIKey is URSVMBWTZNZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2S2.C7H8S/c1-26-20-14-10-18(11-15-20)22(24)8-6-4-3-5-7-9-23(25)19-12-16-21(27-2)17-13-19;1-8-7-5-3-2-4-6-7/h10-17H,3-9H2,1-2H3;2-6H,1H3.
What are the key properties of 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene?
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene has a molecular weight of 524.82 g/mol, XLogP of 9.34, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene is sourced from PubChem (CID 161175426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).