3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene

C11H12S — CID 89250022

IUPAC3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene
SMILESC=C(C)C1CSc2ccccc21
InChIInChI=1S/C11H12S/c1-8(2)10-7-12-11-6-4-3-5-9(10)11/h3-6,10H,1,7H2,2H3
InChIKeyNEODHQAORLLLGS-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.45
Rot. Bonds1

About 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene

3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene (PubChem CID 89250022) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene
PubChem CID89250022
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene
SMILESC=C(C)C1CSc2ccccc21
InChIInChI=1S/C11H12S/c1-8(2)10-7-12-11-6-4-3-5-9(10)11/h3-6,10H,1,7H2,2H3
InChIKeyNEODHQAORLLLGS-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105107396
N-amino-N'-methyl-2,3-dihydro-1-benzothiophene-3-carboximidamide
CID 79211906
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one
CID 105091464
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652
2,3-dihydro-1-benzothiophen-3-yl-(3-methylphenyl)methanone
CID 105079264
2,3-dihydro-1-benzothiophen-3-yl-(2-methoxyphenyl)methanone
CID 105079897
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
(2,6-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105100893

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene (CID 89250022) is 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene is C=C(C)C1CSc2ccccc21.
What is the InChIKey of 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene?
The InChIKey is NEODHQAORLLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-8(2)10-7-12-11-6-4-3-5-9(10)11/h3-6,10H,1,7H2,2H3.
What are the key properties of 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene?
3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene has a molecular weight of 176.28 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 89250022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).