thiophen-2-yl pent-4-enoate

C9H10O2S — CID 174368768

IUPACthiophen-2-yl pent-4-enoate
SMILESC=CCCC(=O)Oc1cccs1
InChIInChI=1S/C9H10O2S/c1-2-3-5-8(10)11-9-6-4-7-12-9/h2,4,6-7H,1,3,5H2
InChIKeyDSMHIJBLQWYNIC-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.62
Rot. Bonds4

About thiophen-2-yl pent-4-enoate

thiophen-2-yl pent-4-enoate (PubChem CID 174368768) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is thiophen-2-yl pent-4-enoate.

Molecular Properties

Compound Namethiophen-2-yl pent-4-enoate
PubChem CID174368768
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Namethiophen-2-yl pent-4-enoate
SMILESC=CCCC(=O)Oc1cccs1
InChIInChI=1S/C9H10O2S/c1-2-3-5-8(10)11-9-6-4-7-12-9/h2,4,6-7H,1,3,5H2
InChIKeyDSMHIJBLQWYNIC-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl pent-4-enoate?
The IUPAC name of thiophen-2-yl pent-4-enoate (CID 174368768) is thiophen-2-yl pent-4-enoate.
What is the SMILES notation for thiophen-2-yl pent-4-enoate?
The canonical SMILES for thiophen-2-yl pent-4-enoate is C=CCCC(=O)Oc1cccs1.
What is the InChIKey of thiophen-2-yl pent-4-enoate?
The InChIKey is DSMHIJBLQWYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-3-5-8(10)11-9-6-4-7-12-9/h2,4,6-7H,1,3,5H2.
What are the key properties of thiophen-2-yl pent-4-enoate?
thiophen-2-yl pent-4-enoate has a molecular weight of 182.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl pent-4-enoate is sourced from PubChem (CID 174368768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).