2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene

C14H14S2 — CID 12828685

IUPAC2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene
SMILESCc1c(SC2C=CCC2)sc2ccccc12
InChIInChI=1S/C14H14S2/c1-10-12-8-4-5-9-13(12)16-14(10)15-11-6-2-3-7-11/h2,4-6,8-9,11H,3,7H2,1H3
InChIKeyNWXVEMFIIASGDA-UHFFFAOYSA-N
MW246.40 g/mol
LogP5.02
Rot. Bonds2

About 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene

2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene (PubChem CID 12828685) has the molecular formula C14H14S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene
PubChem CID12828685
Molecular FormulaC14H14S2
Molecular Weight246.40 g/mol
Exact Mass246.05
IUPAC Name2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene
SMILESCc1c(SC2C=CCC2)sc2ccccc12
InChIInChI=1S/C14H14S2/c1-10-12-8-4-5-9-13(12)16-14(10)15-11-6-2-3-7-11/h2,4-6,8-9,11H,3,7H2,1H3
InChIKeyNWXVEMFIIASGDA-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene?
The IUPAC name of 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene (CID 12828685) is 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene?
The canonical SMILES for 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene is Cc1c(SC2C=CCC2)sc2ccccc12.
What is the InChIKey of 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene?
The InChIKey is NWXVEMFIIASGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S2/c1-10-12-8-4-5-9-13(12)16-14(10)15-11-6-2-3-7-11/h2,4-6,8-9,11H,3,7H2,1H3.
What are the key properties of 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene?
2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene has a molecular weight of 246.40 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-ylsulfanyl-3-methyl-1-benzothiophene is sourced from PubChem (CID 12828685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).