1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene

C16H14S — CID 175275866

IUPAC1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
SMILESC#Cc1ccccc1CC.c1cc2ccc1s2
InChIInChI=1S/C10H10.C6H4S/c1-3-9-7-5-6-8-10(9)4-2;1-2-6-4-3-5(1)7-6/h1,5-8H,4H2,2H3;1-4H
InChIKeyOWAGEOGGVLNYRF-UHFFFAOYSA-N
MW238.36 g/mol
LogP4.57
Rot. Bonds1

About 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene

1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 175275866) has the molecular formula C16H14S and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID175275866
Molecular FormulaC16H14S
Molecular Weight238.36 g/mol
Exact Mass238.08
IUPAC Name1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
SMILESC#Cc1ccccc1CC.c1cc2ccc1s2
InChIInChI=1S/C10H10.C6H4S/c1-3-9-7-5-6-8-10(9)4-2;1-2-6-4-3-5(1)7-6/h1,5-8H,4H2,2H3;1-4H
InChIKeyOWAGEOGGVLNYRF-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 54.57
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 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene (CID 175275866) is 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene is C#Cc1ccccc1CC.c1cc2ccc1s2.
What is the InChIKey of 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is OWAGEOGGVLNYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C6H4S/c1-3-9-7-5-6-8-10(9)4-2;1-2-6-4-3-5(1)7-6/h1,5-8H,4H2,2H3;1-4H.
What are the key properties of 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene?
1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 238.36 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 175275866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).