2-ethenylsulfanylbut-1-en-3-yne

C6H6S — CID 143843391

IUPAC2-ethenylsulfanylbut-1-en-3-yne
SMILESC#CC(=C)SC=C
InChIInChI=1S/C6H6S/c1-4-6(3)7-5-2/h1,5H,2-3H2
InChIKeyAHWURCCEDZFZOG-UHFFFAOYSA-N
MW110.18 g/mol
LogP2.01
Rot. Bonds2

About 2-ethenylsulfanylbut-1-en-3-yne

2-ethenylsulfanylbut-1-en-3-yne (PubChem CID 143843391) has the molecular formula C6H6S and a molecular weight of 110.18 g/mol. Its IUPAC name is 2-ethenylsulfanylbut-1-en-3-yne.

Molecular Properties

Compound Name2-ethenylsulfanylbut-1-en-3-yne
PubChem CID143843391
Molecular FormulaC6H6S
Molecular Weight110.18 g/mol
Exact Mass110.02
IUPAC Name2-ethenylsulfanylbut-1-en-3-yne
SMILESC#CC(=C)SC=C
InChIInChI=1S/C6H6S/c1-4-6(3)7-5-2/h1,5H,2-3H2
InChIKeyAHWURCCEDZFZOG-UHFFFAOYSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethenylsulfanyl-1-fluoroethene
CID 139914110
butane;2-methylbut-1-en-3-yne
CID 145419919
but-1-en-3-yne;methanol
CID 158856275
(3-ethynyl-1-phosphanylpenta-2,4-dienylidene)tungsten
CID 160523766
1,1-difluoroethene;ethenyl thiohypofluorite
CID 174972129
S-ethenyl N,N-dimethylcarbamothioate
CID 71324085
ethane;(Z)-2-ethenylsulfanylprop-1-en-1-amine
CID 171648945
2-ethenyl-4-methylidenehex-2-en-5-yn-1-amine
CID 162268254
ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne
CID 153401729
(Z)-2-ethenylsulfanylpent-2-ene
CID 142149125
2-deuteriobut-1-en-3-yne
CID 56648350
3-bromoprop-1-ene;3-bromoprop-1-yne
CID 18624532

Frequently Asked Questions

What is the IUPAC name of 2-ethenylsulfanylbut-1-en-3-yne?
The IUPAC name of 2-ethenylsulfanylbut-1-en-3-yne (CID 143843391) is 2-ethenylsulfanylbut-1-en-3-yne.
What is the SMILES notation for 2-ethenylsulfanylbut-1-en-3-yne?
The canonical SMILES for 2-ethenylsulfanylbut-1-en-3-yne is C#CC(=C)SC=C.
What is the InChIKey of 2-ethenylsulfanylbut-1-en-3-yne?
The InChIKey is AHWURCCEDZFZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S/c1-4-6(3)7-5-2/h1,5H,2-3H2.
What are the key properties of 2-ethenylsulfanylbut-1-en-3-yne?
2-ethenylsulfanylbut-1-en-3-yne has a molecular weight of 110.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylsulfanylbut-1-en-3-yne is sourced from PubChem (CID 143843391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).