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

C13H14S2 — CID 13005636

IUPAC2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene
SMILESC=CC(C)Sc1sc2ccccc2c1C
InChIInChI=1S/C13H14S2/c1-4-9(2)14-13-10(3)11-7-5-6-8-12(11)15-13/h4-9H,1H2,2-3H3
InChIKeyMQUCPHWVUGTVEF-UHFFFAOYSA-N
MW234.39 g/mol
LogP4.88
Rot. Bonds3

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

2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene (PubChem CID 13005636) has the molecular formula C13H14S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene
PubChem CID13005636
Molecular FormulaC13H14S2
Molecular Weight234.39 g/mol
Exact Mass234.05
IUPAC Name2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene
SMILESC=CC(C)Sc1sc2ccccc2c1C
InChIInChI=1S/C13H14S2/c1-4-9(2)14-13-10(3)11-7-5-6-8-12(11)15-13/h4-9H,1H2,2-3H3
InChIKeyMQUCPHWVUGTVEF-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 54.88
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-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene?
The IUPAC name of 2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene (CID 13005636) is 2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene?
The canonical SMILES for 2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene is C=CC(C)Sc1sc2ccccc2c1C.
What is the InChIKey of 2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene?
The InChIKey is MQUCPHWVUGTVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14S2/c1-4-9(2)14-13-10(3)11-7-5-6-8-12(11)15-13/h4-9H,1H2,2-3H3.
What are the key properties of 2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene?
2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene has a molecular weight of 234.39 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-ylsulfanyl-3-methyl-1-benzothiophene is sourced from PubChem (CID 13005636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).