3-chloro-1-methyl-2H-thiophene

C5H7ClS — CID 88860557

IUPAC3-chloro-1-methyl-2H-thiophene
SMILESCS1=CC=C(Cl)C1
InChIInChI=1S/C5H7ClS/c1-7-3-2-5(6)4-7/h2-3H,4H2,1H3
InChIKeyBEJSFFAYSLQULC-UHFFFAOYSA-N
MW134.63 g/mol
LogP1.82
Rot. Bonds

About 3-chloro-1-methyl-2H-thiophene

3-chloro-1-methyl-2H-thiophene (PubChem CID 88860557) has the molecular formula C5H7ClS and a molecular weight of 134.63 g/mol. Its IUPAC name is 3-chloro-1-methyl-2H-thiophene.

Molecular Properties

Compound Name3-chloro-1-methyl-2H-thiophene
PubChem CID88860557
Molecular FormulaC5H7ClS
Molecular Weight134.63 g/mol
Exact Mass134.00
IUPAC Name3-chloro-1-methyl-2H-thiophene
SMILESCS1=CC=C(Cl)C1
InChIInChI=1S/C5H7ClS/c1-7-3-2-5(6)4-7/h2-3H,4H2,1H3
InChIKeyBEJSFFAYSLQULC-UHFFFAOYSA-N
XLogP1.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.63
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-3-thiolene
CID 118481607
2-Chloro-1-methylsulfanylbut-2-ene
CID 54391100
[(E)-2-chloro-4-(methylidene-lambda4-sulfanylidene)but-2-enylidene]-methylidene-lambda4-sulfane
CID 163731430
(Z)-2-chloro-1-methylsulfanylbut-2-ene
CID 173253349
(Z)-3-chloro-1-ethylsulfanylbut-2-ene
CID 173517958
(E)-3-chloro-1-ethylsulfanylbut-2-ene
CID 173517959
3-chloro-2H-thiophene-5-thione
CID 86201715

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-2H-thiophene?
The IUPAC name of 3-chloro-1-methyl-2H-thiophene (CID 88860557) is 3-chloro-1-methyl-2H-thiophene.
What is the SMILES notation for 3-chloro-1-methyl-2H-thiophene?
The canonical SMILES for 3-chloro-1-methyl-2H-thiophene is CS1=CC=C(Cl)C1.
What is the InChIKey of 3-chloro-1-methyl-2H-thiophene?
The InChIKey is BEJSFFAYSLQULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClS/c1-7-3-2-5(6)4-7/h2-3H,4H2,1H3.
What are the key properties of 3-chloro-1-methyl-2H-thiophene?
3-chloro-1-methyl-2H-thiophene has a molecular weight of 134.63 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-2H-thiophene is sourced from PubChem (CID 88860557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).