1-prop-2-enylsulfanylbut-2-yne

C7H10S — CID 10982512

IUPAC1-prop-2-enylsulfanylbut-2-yne
SMILESC=CCSCC#CC
InChIInChI=1S/C7H10S/c1-3-5-7-8-6-4-2/h4H,2,6-7H2,1H3
InChIKeyQWMQDMZUJBTZBY-UHFFFAOYSA-N
MW126.22 g/mol
LogP1.93
Rot. Bonds3

About 1-prop-2-enylsulfanylbut-2-yne

1-prop-2-enylsulfanylbut-2-yne (PubChem CID 10982512) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is 1-prop-2-enylsulfanylbut-2-yne.

Molecular Properties

Compound Name1-prop-2-enylsulfanylbut-2-yne
PubChem CID10982512
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Name1-prop-2-enylsulfanylbut-2-yne
SMILESC=CCSCC#CC
InChIInChI=1S/C7H10S/c1-3-5-7-8-6-4-2/h4H,2,6-7H2,1H3
InChIKeyQWMQDMZUJBTZBY-UHFFFAOYSA-N
XLogP1.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanylbut-2-yne?
The IUPAC name of 1-prop-2-enylsulfanylbut-2-yne (CID 10982512) is 1-prop-2-enylsulfanylbut-2-yne.
What is the SMILES notation for 1-prop-2-enylsulfanylbut-2-yne?
The canonical SMILES for 1-prop-2-enylsulfanylbut-2-yne is C=CCSCC#CC.
What is the InChIKey of 1-prop-2-enylsulfanylbut-2-yne?
The InChIKey is QWMQDMZUJBTZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c1-3-5-7-8-6-4-2/h4H,2,6-7H2,1H3.
What are the key properties of 1-prop-2-enylsulfanylbut-2-yne?
1-prop-2-enylsulfanylbut-2-yne has a molecular weight of 126.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanylbut-2-yne is sourced from PubChem (CID 10982512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).