1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene

C22H30S2 — CID 57099272

IUPAC1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene
SMILESCCC(CC)c1ccc(SSc2ccc(C(CC)CC)cc2)cc1
InChIInChI=1S/C22H30S2/c1-5-17(6-2)19-9-13-21(14-10-19)23-24-22-15-11-20(12-16-22)18(7-3)8-4/h9-18H,5-8H2,1-4H3
InChIKeyOHMHSPQPFYUIOM-UHFFFAOYSA-N
MW358.62 g/mol
LogP8.29
Rot. Bonds9

About 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene

1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene (PubChem CID 57099272) has the molecular formula C22H30S2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene
PubChem CID57099272
Molecular FormulaC22H30S2
Molecular Weight358.62 g/mol
Exact Mass358.18
IUPAC Name1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene
SMILESCCC(CC)c1ccc(SSc2ccc(C(CC)CC)cc2)cc1
InChIInChI=1S/C22H30S2/c1-5-17(6-2)19-9-13-21(14-10-19)23-24-22-15-11-20(12-16-22)18(7-3)8-4/h9-18H,5-8H2,1-4H3
InChIKeyOHMHSPQPFYUIOM-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.62
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene 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

(4-pentan-3-ylphenyl)arsane
CID 173084602
1-(4-pentan-3-ylphenyl)ethanamine
CID 83829968
azane;pentan-3-ylbenzene
CID 19774895
1-ethylsulfanyl-4-hex-5-en-3-ylbenzene
CID 83935882
1-tert-butyl-4-pentan-3-ylbenzene;ethane;yttrium
CID 178166385
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
2-(4-pentan-3-ylphenyl)propan-2-ol
CID 117295268
zinc tetrakis(4-pentan-3-ylpyridine)
CID 50909730
1-(4-pentan-3-ylphenyl)pyrrolidine
CID 168513845
1-ethyl-4-(1-methoxybutan-2-yl)benzene
CID 156826765
1-methoxy-4-[1-[2-(4-methoxyphenyl)butoxy]butan-2-yl]benzene
CID 139824565
3-(4-pentan-3-ylphenyl)propanal
CID 117292920

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene?
The IUPAC name of 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene (CID 57099272) is 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene.
What is the SMILES notation for 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene?
The canonical SMILES for 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene is CCC(CC)c1ccc(SSc2ccc(C(CC)CC)cc2)cc1.
What is the InChIKey of 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene?
The InChIKey is OHMHSPQPFYUIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S2/c1-5-17(6-2)19-9-13-21(14-10-19)23-24-22-15-11-20(12-16-22)18(7-3)8-4/h9-18H,5-8H2,1-4H3.
What are the key properties of 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene?
1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene has a molecular weight of 358.62 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-4-[(4-pentan-3-ylphenyl)disulfanyl]benzene is sourced from PubChem (CID 57099272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).