2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene

C17H22S — CID 139393060

IUPAC2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene
SMILESC=C/C=C\c1sc2c(c1C)=CCCC=2C(C)(C)C
InChIInChI=1S/C17H22S/c1-6-7-11-15-12(2)13-9-8-10-14(16(13)18-15)17(3,4)5/h6-7,9,11H,1,8,10H2,2-5H3/b11-7-
InChIKeyLPGMXDPFYQMCDZ-XFFZJAGNSA-N
MW258.43 g/mol
LogP4.03
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene

2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene (PubChem CID 139393060) has the molecular formula C17H22S and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene
PubChem CID139393060
Molecular FormulaC17H22S
Molecular Weight258.43 g/mol
Exact Mass258.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene
SMILESC=C/C=C\c1sc2c(c1C)=CCCC=2C(C)(C)C
InChIInChI=1S/C17H22S/c1-6-7-11-15-12(2)13-9-8-10-14(16(13)18-15)17(3,4)5/h6-7,9,11H,1,8,10H2,2-5H3/b11-7-
InChIKeyLPGMXDPFYQMCDZ-XFFZJAGNSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.03
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 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene (CID 139393060) is 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene is C=C/C=C\c1sc2c(c1C)=CCCC=2C(C)(C)C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene?
The InChIKey is LPGMXDPFYQMCDZ-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H22S/c1-6-7-11-15-12(2)13-9-8-10-14(16(13)18-15)17(3,4)5/h6-7,9,11H,1,8,10H2,2-5H3/b11-7-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene?
2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene has a molecular weight of 258.43 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene is sourced from PubChem (CID 139393060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).