bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene

C13H10S — CID 175010018

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene
SMILESCC#Cc1cccs1.c1cc2cc-2c1
InChIInChI=1S/C7H6S.C6H4/c1-2-4-7-5-3-6-8-7;1-2-5-4-6(5)3-1/h3,5-6H,1H3;1-4H
InChIKeyKXPYFKVKUMTXMI-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.79
Rot. Bonds

About bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene

bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene (PubChem CID 175010018) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene
PubChem CID175010018
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene
SMILESCC#Cc1cccs1.c1cc2cc-2c1
InChIInChI=1S/C7H6S.C6H4/c1-2-4-7-5-3-6-8-7;1-2-5-4-6(5)3-1/h3,5-6H,1H3;1-4H
InChIKeyKXPYFKVKUMTXMI-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.79
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 bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene (CID 175010018) is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene is CC#Cc1cccs1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene?
The InChIKey is KXPYFKVKUMTXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S.C6H4/c1-2-4-7-5-3-6-8-7;1-2-5-4-6(5)3-1/h3,5-6H,1H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene?
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene has a molecular weight of 198.29 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene is sourced from PubChem (CID 175010018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).