5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene

C7H9ClS — CID 89069765

IUPAC5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene
SMILESC/C=C/C1CC=C(Cl)S1
InChIInChI=1S/C7H9ClS/c1-2-3-6-4-5-7(8)9-6/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyOTEKHQBJNUQOQT-NSCUHMNNSA-N
MW160.67 g/mol
LogP3.15
Rot. Bonds1

About 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene

5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene (PubChem CID 89069765) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene
PubChem CID89069765
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene
SMILESC/C=C/C1CC=C(Cl)S1
InChIInChI=1S/C7H9ClS/c1-2-3-6-4-5-7(8)9-6/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyOTEKHQBJNUQOQT-NSCUHMNNSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.67
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene?
The IUPAC name of 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene (CID 89069765) is 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene.
What is the SMILES notation for 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene?
The canonical SMILES for 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene is C/C=C/C1CC=C(Cl)S1.
What is the InChIKey of 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene?
The InChIKey is OTEKHQBJNUQOQT-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H9ClS/c1-2-3-6-4-5-7(8)9-6/h2-3,5-6H,4H2,1H3/b3-2+.
What are the key properties of 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene?
5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene has a molecular weight of 160.67 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(E)-prop-1-enyl]-2,3-dihydrothiophene is sourced from PubChem (CID 89069765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).