2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene

C11H12S — CID 147453970

IUPAC2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene
SMILESC#CCc1cc2c(s1)CCCC2
InChIInChI=1S/C11H12S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h1,8H,3-7H2
InChIKeyDYPJSSFJYKHVMG-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.80
Rot. Bonds1

About 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene

2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 147453970) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID147453970
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene
SMILESC#CCc1cc2c(s1)CCCC2
InChIInChI=1S/C11H12S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h1,8H,3-7H2
InChIKeyDYPJSSFJYKHVMG-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 62726946
1-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 167637225
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)propan-2-ol
CID 83675076
2-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 14338032
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pent-4-yn-1-one
CID 114972854
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-yn-1-amine
CID 105033706
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methylpentan-2-amine
CID 61208159
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonitrile
CID 63024024
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methoxybutan-2-amine
CID 115717106
1-(4-cyclopropylphenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine
CID 79969750
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pentan-1-amine
CID 61208352
1-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanesulfonamide
CID 63666222

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene (CID 147453970) is 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene is C#CCc1cc2c(s1)CCCC2.
What is the InChIKey of 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is DYPJSSFJYKHVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h1,8H,3-7H2.
What are the key properties of 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene?
2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 176.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 147453970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).