1-but-1-en-3-ynylsulfanylbutane

C8H12S — CID 71358113

IUPAC1-but-1-en-3-ynylsulfanylbutane
SMILESC#CC=CSCCCC
InChIInChI=1S/C8H12S/c1-3-5-7-9-8-6-4-2/h1,5,7H,4,6,8H2,2H3
InChIKeyOEOFXUPOOPEQQW-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.67
Rot. Bonds4

About 1-but-1-en-3-ynylsulfanylbutane

1-but-1-en-3-ynylsulfanylbutane (PubChem CID 71358113) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 1-but-1-en-3-ynylsulfanylbutane.

Molecular Properties

Compound Name1-but-1-en-3-ynylsulfanylbutane
PubChem CID71358113
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name1-but-1-en-3-ynylsulfanylbutane
SMILESC#CC=CSCCCC
InChIInChI=1S/C8H12S/c1-3-5-7-9-8-6-4-2/h1,5,7H,4,6,8H2,2H3
InChIKeyOEOFXUPOOPEQQW-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-3-ynylsulfanylbutane?
The IUPAC name of 1-but-1-en-3-ynylsulfanylbutane (CID 71358113) is 1-but-1-en-3-ynylsulfanylbutane.
What is the SMILES notation for 1-but-1-en-3-ynylsulfanylbutane?
The canonical SMILES for 1-but-1-en-3-ynylsulfanylbutane is C#CC=CSCCCC.
What is the InChIKey of 1-but-1-en-3-ynylsulfanylbutane?
The InChIKey is OEOFXUPOOPEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-3-5-7-9-8-6-4-2/h1,5,7H,4,6,8H2,2H3.
What are the key properties of 1-but-1-en-3-ynylsulfanylbutane?
1-but-1-en-3-ynylsulfanylbutane has a molecular weight of 140.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-3-ynylsulfanylbutane is sourced from PubChem (CID 71358113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).