3-(3-chlorocyclohexen-1-yl)-2-methylthiophene

C11H13ClS — CID 102837955

IUPAC3-(3-chlorocyclohexen-1-yl)-2-methylthiophene
SMILESCc1sccc1C1=CC(Cl)CCC1
InChIInChI=1S/C11H13ClS/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h5-7,10H,2-4H2,1H3
InChIKeyNCYLMIFTVREZAF-UHFFFAOYSA-N
MW212.75 g/mol
LogP4.23
Rot. Bonds1

About 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene

3-(3-chlorocyclohexen-1-yl)-2-methylthiophene (PubChem CID 102837955) has the molecular formula C11H13ClS and a molecular weight of 212.75 g/mol. Its IUPAC name is 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene.

Molecular Properties

Compound Name3-(3-chlorocyclohexen-1-yl)-2-methylthiophene
PubChem CID102837955
Molecular FormulaC11H13ClS
Molecular Weight212.75 g/mol
Exact Mass212.04
IUPAC Name3-(3-chlorocyclohexen-1-yl)-2-methylthiophene
SMILESCc1sccc1C1=CC(Cl)CCC1
InChIInChI=1S/C11H13ClS/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h5-7,10H,2-4H2,1H3
InChIKeyNCYLMIFTVREZAF-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.75
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene?
The IUPAC name of 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene (CID 102837955) is 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene.
What is the SMILES notation for 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene?
The canonical SMILES for 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene is Cc1sccc1C1=CC(Cl)CCC1.
What is the InChIKey of 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene?
The InChIKey is NCYLMIFTVREZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClS/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h5-7,10H,2-4H2,1H3.
What are the key properties of 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene?
3-(3-chlorocyclohexen-1-yl)-2-methylthiophene has a molecular weight of 212.75 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene is sourced from PubChem (CID 102837955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).