3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene

C15H18S — CID 134173049

IUPAC3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene
SMILESC=C/C=C\C1=C(C)SC2C=CC=C(C)C12C
InChIInChI=1S/C15H18S/c1-5-6-9-13-12(3)16-14-10-7-8-11(2)15(13,14)4/h5-10,14H,1H2,2-4H3/b9-6-
InChIKeyJRZYLESPCYPPMN-TWGQIWQCSA-N
MW230.38 g/mol
LogP4.64
Rot. Bonds2

About 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene

3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene (PubChem CID 134173049) has the molecular formula C15H18S and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene
PubChem CID134173049
Molecular FormulaC15H18S
Molecular Weight230.38 g/mol
Exact Mass230.11
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene
SMILESC=C/C=C\C1=C(C)SC2C=CC=C(C)C12C
InChIInChI=1S/C15H18S/c1-5-6-9-13-12(3)16-14-10-7-8-11(2)15(13,14)4/h5-10,14H,1H2,2-4H3/b9-6-
InChIKeyJRZYLESPCYPPMN-TWGQIWQCSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene (CID 134173049) is 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene is C=C/C=C\C1=C(C)SC2C=CC=C(C)C12C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene?
The InChIKey is JRZYLESPCYPPMN-TWGQIWQCSA-N. The full InChI is InChI=1S/C15H18S/c1-5-6-9-13-12(3)16-14-10-7-8-11(2)15(13,14)4/h5-10,14H,1H2,2-4H3/b9-6-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene?
3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene has a molecular weight of 230.38 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2,3a,4-trimethyl-7aH-1-benzothiophene is sourced from PubChem (CID 134173049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).