pent-4-en-1-ynylsulfanylbenzene

C11H10S — CID 14971198

IUPACpent-4-en-1-ynylsulfanylbenzene
SMILESC=CCC#CSc1ccccc1
InChIInChI=1S/C11H10S/c1-2-3-7-10-12-11-8-5-4-6-9-11/h2,4-6,8-9H,1,3H2
InChIKeyVGUIZHYHKXEKFQ-UHFFFAOYSA-N
MW174.27 g/mol
LogP3.32
Rot. Bonds2

About pent-4-en-1-ynylsulfanylbenzene

pent-4-en-1-ynylsulfanylbenzene (PubChem CID 14971198) has the molecular formula C11H10S and a molecular weight of 174.27 g/mol. Its IUPAC name is pent-4-en-1-ynylsulfanylbenzene.

Molecular Properties

Compound Namepent-4-en-1-ynylsulfanylbenzene
PubChem CID14971198
Molecular FormulaC11H10S
Molecular Weight174.27 g/mol
Exact Mass174.05
IUPAC Namepent-4-en-1-ynylsulfanylbenzene
SMILESC=CCC#CSc1ccccc1
InChIInChI=1S/C11H10S/c1-2-3-7-10-12-11-8-5-4-6-9-11/h2,4-6,8-9H,1,3H2
InChIKeyVGUIZHYHKXEKFQ-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thioanisole
CID 7520
Diphenyl sulfide
CID 8766
Phenyl Vinyl Sulfide
CID 74572
(Ethylthio)benzene
CID 12144
Thiocyanic acid, phenyl ester
CID 21357
Phenyl propyl sulfide
CID 13407
Chloromethyl phenyl sulphide
CID 81623
Cyclopropyl phenyl sulfide
CID 123348
1,1'-(Methylenebis(thio))bis(benzene)
CID 77097
Phenyl vinyl sulphoxide
CID 88544
S-Allylthiobenzene
CID 79180
Benzene, (butylthio)-
CID 136905

Frequently Asked Questions

What is the IUPAC name of pent-4-en-1-ynylsulfanylbenzene?
The IUPAC name of pent-4-en-1-ynylsulfanylbenzene (CID 14971198) is pent-4-en-1-ynylsulfanylbenzene.
What is the SMILES notation for pent-4-en-1-ynylsulfanylbenzene?
The canonical SMILES for pent-4-en-1-ynylsulfanylbenzene is C=CCC#CSc1ccccc1.
What is the InChIKey of pent-4-en-1-ynylsulfanylbenzene?
The InChIKey is VGUIZHYHKXEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10S/c1-2-3-7-10-12-11-8-5-4-6-9-11/h2,4-6,8-9H,1,3H2.
What are the key properties of pent-4-en-1-ynylsulfanylbenzene?
pent-4-en-1-ynylsulfanylbenzene has a molecular weight of 174.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-1-ynylsulfanylbenzene is sourced from PubChem (CID 14971198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).