5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene

C14H11ClS2 — CID 80744734

IUPAC5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene
SMILESCc1ccc(C(Cl)c2cc3sccc3s2)cc1
InChIInChI=1S/C14H11ClS2/c1-9-2-4-10(5-3-9)14(15)13-8-12-11(17-13)6-7-16-12/h2-8,14H,1H3
InChIKeyFLVBRFOOCDMEJP-UHFFFAOYSA-N
MW278.83 g/mol
LogP5.60
Rot. Bonds2

About 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene

5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene (PubChem CID 80744734) has the molecular formula C14H11ClS2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene
PubChem CID80744734
Molecular FormulaC14H11ClS2
Molecular Weight278.83 g/mol
Exact Mass278.00
IUPAC Name5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene
SMILESCc1ccc(C(Cl)c2cc3sccc3s2)cc1
InChIInChI=1S/C14H11ClS2/c1-9-2-4-10(5-3-9)14(15)13-8-12-11(17-13)6-7-16-12/h2-8,14H,1H3
InChIKeyFLVBRFOOCDMEJP-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.83
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene (CID 80744734) is 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene is Cc1ccc(C(Cl)c2cc3sccc3s2)cc1.
What is the InChIKey of 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene?
The InChIKey is FLVBRFOOCDMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClS2/c1-9-2-4-10(5-3-9)14(15)13-8-12-11(17-13)6-7-16-12/h2-8,14H,1H3.
What are the key properties of 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene?
5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene has a molecular weight of 278.83 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 80744734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).