3-prop-1-ynylthiophene

C7H6S — CID 11092545

IUPAC3-prop-1-ynylthiophene
SMILESCC#Cc1ccsc1
InChIInChI=1S/C7H6S/c1-2-3-7-4-5-8-6-7/h4-6H,1H3
InChIKeyNSPUVRKZOGJXSM-UHFFFAOYSA-N
MW122.19 g/mol
LogP2.12
Rot. Bonds

About 3-prop-1-ynylthiophene

3-prop-1-ynylthiophene (PubChem CID 11092545) has the molecular formula C7H6S and a molecular weight of 122.19 g/mol. Its IUPAC name is 3-prop-1-ynylthiophene.

Molecular Properties

Compound Name3-prop-1-ynylthiophene
PubChem CID11092545
Molecular FormulaC7H6S
Molecular Weight122.19 g/mol
Exact Mass122.02
IUPAC Name3-prop-1-ynylthiophene
SMILESCC#Cc1ccsc1
InChIInChI=1S/C7H6S/c1-2-3-7-4-5-8-6-7/h4-6H,1H3
InChIKeyNSPUVRKZOGJXSM-UHFFFAOYSA-N
XLogP2.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-1-ynylthiophene?
The IUPAC name of 3-prop-1-ynylthiophene (CID 11092545) is 3-prop-1-ynylthiophene.
What is the SMILES notation for 3-prop-1-ynylthiophene?
The canonical SMILES for 3-prop-1-ynylthiophene is CC#Cc1ccsc1.
What is the InChIKey of 3-prop-1-ynylthiophene?
The InChIKey is NSPUVRKZOGJXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S/c1-2-3-7-4-5-8-6-7/h4-6H,1H3.
What are the key properties of 3-prop-1-ynylthiophene?
3-prop-1-ynylthiophene has a molecular weight of 122.19 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-ynylthiophene is sourced from PubChem (CID 11092545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).