3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene

C9H11ClS — CID 130581610

IUPAC3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene
SMILESCc1sccc1/C=C/C(C)Cl
InChIInChI=1S/C9H11ClS/c1-7(10)3-4-9-5-6-11-8(9)2/h3-7H,1-2H3/b4-3+
InChIKeyPYOWCDITRBCJMO-ONEGZZNKSA-N
MW186.71 g/mol
LogP3.70
Rot. Bonds2

About 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene

3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene (PubChem CID 130581610) has the molecular formula C9H11ClS and a molecular weight of 186.71 g/mol. Its IUPAC name is 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene.

Molecular Properties

Compound Name3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene
PubChem CID130581610
Molecular FormulaC9H11ClS
Molecular Weight186.71 g/mol
Exact Mass186.03
IUPAC Name3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene
SMILESCc1sccc1/C=C/C(C)Cl
InChIInChI=1S/C9H11ClS/c1-7(10)3-4-9-5-6-11-8(9)2/h3-7H,1-2H3/b4-3+
InChIKeyPYOWCDITRBCJMO-ONEGZZNKSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(2-methylthiophen-3-yl)pent-1-en-3-one
CID 54416286
3-[(E)-3,3-dimethylbut-1-enyl]-2-methylthiophene
CID 146324086
(E)-4-(2-methylthiophen-3-yl)but-3-en-1-amine
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ethyl 4-(2-methylthiophen-3-yl)but-3-enoate
CID 170795516
(1R)-1-(2-methylthiophen-3-yl)ethanamine
CID 46839608
2,3-dimethylthiophene;ethane
CID 54075062
3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide
CID 175239118
2-(1-chloro-2-methylpropyl)-3-methylthiophene
CID 126973864
3-chloro-2-methylthiophene;cyclohexane
CID 174875843
1-(2-methylthiophen-3-yl)propan-2-ol
CID 67625732
3-(2-chlorophenyl)-2-methylthiophene
CID 18933115
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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene?
The IUPAC name of 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene (CID 130581610) is 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene.
What is the SMILES notation for 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene?
The canonical SMILES for 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene is Cc1sccc1/C=C/C(C)Cl.
What is the InChIKey of 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene?
The InChIKey is PYOWCDITRBCJMO-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11ClS/c1-7(10)3-4-9-5-6-11-8(9)2/h3-7H,1-2H3/b4-3+.
What are the key properties of 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene?
3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene has a molecular weight of 186.71 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chlorobut-1-enyl]-2-methylthiophene is sourced from PubChem (CID 130581610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).