3-(tert-butyldisulfanyl)propylbenzene

C13H20S2 — CID 162715154

IUPAC3-(tert-butyldisulfanyl)propylbenzene
SMILESCC(C)(C)SSCCCc1ccccc1
InChIInChI=1S/C13H20S2/c1-13(2,3)15-14-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyDVIMYWXBPHQGGQ-UHFFFAOYSA-N
MW240.44 g/mol
LogP4.80
Rot. Bonds5

About 3-(tert-butyldisulfanyl)propylbenzene

3-(tert-butyldisulfanyl)propylbenzene (PubChem CID 162715154) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 3-(tert-butyldisulfanyl)propylbenzene.

Molecular Properties

Compound Name3-(tert-butyldisulfanyl)propylbenzene
PubChem CID162715154
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name3-(tert-butyldisulfanyl)propylbenzene
SMILESCC(C)(C)SSCCCc1ccccc1
InChIInChI=1S/C13H20S2/c1-13(2,3)15-14-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyDVIMYWXBPHQGGQ-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutylbenzene
CID 141301927
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-phenylpropyl)benzene
CID 59467322
methane;4-phenylbutylbenzene
CID 173386802
CID 159131095
CID 159131095
butylbenzene;propylbenzene
CID 142022125
2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine
CID 114333818
27,27-dimethyloctacosylbenzene
CID 140589361
2-(4,4-dimethylpentylsulfanyl)ethylbenzene
CID 66794425
S-(3-phenylpropyl) ethanethioate
CID 11008825
butylbenzene;hydroxylamine
CID 175142403
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butyldisulfanyl)propylbenzene?
The IUPAC name of 3-(tert-butyldisulfanyl)propylbenzene (CID 162715154) is 3-(tert-butyldisulfanyl)propylbenzene.
What is the SMILES notation for 3-(tert-butyldisulfanyl)propylbenzene?
The canonical SMILES for 3-(tert-butyldisulfanyl)propylbenzene is CC(C)(C)SSCCCc1ccccc1.
What is the InChIKey of 3-(tert-butyldisulfanyl)propylbenzene?
The InChIKey is DVIMYWXBPHQGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-13(2,3)15-14-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of 3-(tert-butyldisulfanyl)propylbenzene?
3-(tert-butyldisulfanyl)propylbenzene has a molecular weight of 240.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyldisulfanyl)propylbenzene is sourced from PubChem (CID 162715154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).