2-but-3-enylthiirane

C6H10S — CID 11819064

IUPAC2-but-3-enylthiirane
SMILESC=CCCC1CS1
InChIInChI=1S/C6H10S/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2
InChIKeyTZUVROWYCLDYJK-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.07
Rot. Bonds3

About 2-but-3-enylthiirane

2-but-3-enylthiirane (PubChem CID 11819064) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 2-but-3-enylthiirane.

Molecular Properties

Compound Name2-but-3-enylthiirane
PubChem CID11819064
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name2-but-3-enylthiirane
SMILESC=CCCC1CS1
InChIInChI=1S/C6H10S/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2
InChIKeyTZUVROWYCLDYJK-UHFFFAOYSA-N
XLogP2.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enylthiirane?
The IUPAC name of 2-but-3-enylthiirane (CID 11819064) is 2-but-3-enylthiirane.
What is the SMILES notation for 2-but-3-enylthiirane?
The canonical SMILES for 2-but-3-enylthiirane is C=CCCC1CS1.
What is the InChIKey of 2-but-3-enylthiirane?
The InChIKey is TZUVROWYCLDYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2.
What are the key properties of 2-but-3-enylthiirane?
2-but-3-enylthiirane has a molecular weight of 114.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylthiirane is sourced from PubChem (CID 11819064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).