2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene

C12H15ClS — CID 130596002

IUPAC2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene
SMILESCc1ccsc1C1=CC(Cl)CC(C)C1
InChIInChI=1S/C12H15ClS/c1-8-5-10(7-11(13)6-8)12-9(2)3-4-14-12/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyYMAAHNKEDQCQJM-UHFFFAOYSA-N
MW226.77 g/mol
LogP4.48
Rot. Bonds1

About 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene

2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene (PubChem CID 130596002) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene.

Molecular Properties

Compound Name2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene
PubChem CID130596002
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene
SMILESCc1ccsc1C1=CC(Cl)CC(C)C1
InChIInChI=1S/C12H15ClS/c1-8-5-10(7-11(13)6-8)12-9(2)3-4-14-12/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyYMAAHNKEDQCQJM-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 54.48
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 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene?
The IUPAC name of 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene (CID 130596002) is 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene.
What is the SMILES notation for 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene?
The canonical SMILES for 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene is Cc1ccsc1C1=CC(Cl)CC(C)C1.
What is the InChIKey of 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene?
The InChIKey is YMAAHNKEDQCQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClS/c1-8-5-10(7-11(13)6-8)12-9(2)3-4-14-12/h3-4,7-8,11H,5-6H2,1-2H3.
What are the key properties of 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene?
2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene has a molecular weight of 226.77 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylcyclohexen-1-yl)-3-methylthiophene is sourced from PubChem (CID 130596002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).