1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione

C23H28O2S2 — CID 58051017

IUPAC1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione
SMILESCCC(=O)CCCC(=O)CC(Sc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C23H28O2S2/c1-4-19(24)6-5-7-20(25)16-23(26-21-12-8-17(2)9-13-21)27-22-14-10-18(3)11-15-22/h8-15,23H,4-7,16H2,1-3H3
InChIKeyCQKJFTQRYACQPB-UHFFFAOYSA-N
MW400.61 g/mol
LogP6.62
Rot. Bonds11

About 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione

1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione (PubChem CID 58051017) has the molecular formula C23H28O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione.

Molecular Properties

Compound Name1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione
PubChem CID58051017
Molecular FormulaC23H28O2S2
Molecular Weight400.61 g/mol
Exact Mass400.15
IUPAC Name1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione
SMILESCCC(=O)CCCC(=O)CC(Sc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C23H28O2S2/c1-4-19(24)6-5-7-20(25)16-23(26-21-12-8-17(2)9-13-21)27-22-14-10-18(3)11-15-22/h8-15,23H,4-7,16H2,1-3H3
InChIKeyCQKJFTQRYACQPB-UHFFFAOYSA-N
XLogP6.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid
CID 58051012
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
6-(4-methylphenyl)sulfinylhexan-3-one
CID 106808592
heptadecane-3,7,11,15-tetrone
CID 160942813
6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
CID 106802206
1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
6-[methyl-[(4-methylphenyl)methyl]amino]hexan-3-one
CID 106801306
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
1-(4-methylphenyl)sulfanylethane-1,2-diol
CID 71411750
5-oxoheptanamide
CID 54102648
5-phenylsulfanylhexan-3-one
CID 11275800

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione?
The IUPAC name of 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione (CID 58051017) is 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione.
What is the SMILES notation for 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione?
The canonical SMILES for 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione is CCC(=O)CCCC(=O)CC(Sc1ccc(C)cc1)Sc1ccc(C)cc1.
What is the InChIKey of 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione?
The InChIKey is CQKJFTQRYACQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2S2/c1-4-19(24)6-5-7-20(25)16-23(26-21-12-8-17(2)9-13-21)27-22-14-10-18(3)11-15-22/h8-15,23H,4-7,16H2,1-3H3.
What are the key properties of 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione?
1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione has a molecular weight of 400.61 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione is sourced from PubChem (CID 58051017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).