3-dodecylsulfanylbut-1-ynylbenzene

C22H34S — CID 135016817

IUPAC3-dodecylsulfanylbut-1-ynylbenzene
SMILESCCCCCCCCCCCCSC(C)C#Cc1ccccc1
InChIInChI=1S/C22H34S/c1-3-4-5-6-7-8-9-10-11-15-20-23-21(2)18-19-22-16-13-12-14-17-22/h12-14,16-17,21H,3-11,15,20H2,1-2H3
InChIKeyXSHZIYFSHPMWQH-UHFFFAOYSA-N
MW330.58 g/mol
LogP7.08
Rot. Bonds12

About 3-dodecylsulfanylbut-1-ynylbenzene

3-dodecylsulfanylbut-1-ynylbenzene (PubChem CID 135016817) has the molecular formula C22H34S and a molecular weight of 330.58 g/mol. Its IUPAC name is 3-dodecylsulfanylbut-1-ynylbenzene.

Molecular Properties

Compound Name3-dodecylsulfanylbut-1-ynylbenzene
PubChem CID135016817
Molecular FormulaC22H34S
Molecular Weight330.58 g/mol
Exact Mass330.24
IUPAC Name3-dodecylsulfanylbut-1-ynylbenzene
SMILESCCCCCCCCCCCCSC(C)C#Cc1ccccc1
InChIInChI=1S/C22H34S/c1-3-4-5-6-7-8-9-10-11-15-20-23-21(2)18-19-22-16-13-12-14-17-22/h12-14,16-17,21H,3-11,15,20H2,1-2H3
InChIKeyXSHZIYFSHPMWQH-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tridec-1-ynylbenzene
CID 19991064
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795
3-pentylundeca-1,4-diynylbenzene
CID 164898944
ethane;non-1-ynylbenzene
CID 143616673
N-(1-decylsulfanylethyl)aniline
CID 15420315
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
(3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene
CID 11176513
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene
CID 12964189
1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
1-phenyldec-1-yn-4-ol
CID 15174596
3-fluorohex-1-ynylbenzene
CID 135044273

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanylbut-1-ynylbenzene?
The IUPAC name of 3-dodecylsulfanylbut-1-ynylbenzene (CID 135016817) is 3-dodecylsulfanylbut-1-ynylbenzene.
What is the SMILES notation for 3-dodecylsulfanylbut-1-ynylbenzene?
The canonical SMILES for 3-dodecylsulfanylbut-1-ynylbenzene is CCCCCCCCCCCCSC(C)C#Cc1ccccc1.
What is the InChIKey of 3-dodecylsulfanylbut-1-ynylbenzene?
The InChIKey is XSHZIYFSHPMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34S/c1-3-4-5-6-7-8-9-10-11-15-20-23-21(2)18-19-22-16-13-12-14-17-22/h12-14,16-17,21H,3-11,15,20H2,1-2H3.
What are the key properties of 3-dodecylsulfanylbut-1-ynylbenzene?
3-dodecylsulfanylbut-1-ynylbenzene has a molecular weight of 330.58 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanylbut-1-ynylbenzene is sourced from PubChem (CID 135016817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).