1-ethylsulfanyl-2-hept-2-ynylbenzene

C15H20S — CID 102097176

IUPAC1-ethylsulfanyl-2-hept-2-ynylbenzene
SMILESCCCCC#CCc1ccccc1SCC
InChIInChI=1S/C15H20S/c1-3-5-6-7-8-11-14-12-9-10-13-15(14)16-4-2/h9-10,12-13H,3-6,11H2,1-2H3
InChIKeyKTKXPGRXIYJKLG-UHFFFAOYSA-N
MW232.39 g/mol
LogP4.53
Rot. Bonds5

About 1-ethylsulfanyl-2-hept-2-ynylbenzene

1-ethylsulfanyl-2-hept-2-ynylbenzene (PubChem CID 102097176) has the molecular formula C15H20S and a molecular weight of 232.39 g/mol. Its IUPAC name is 1-ethylsulfanyl-2-hept-2-ynylbenzene.

Molecular Properties

Compound Name1-ethylsulfanyl-2-hept-2-ynylbenzene
PubChem CID102097176
Molecular FormulaC15H20S
Molecular Weight232.39 g/mol
Exact Mass232.13
IUPAC Name1-ethylsulfanyl-2-hept-2-ynylbenzene
SMILESCCCCC#CCc1ccccc1SCC
InChIInChI=1S/C15H20S/c1-3-5-6-7-8-11-14-12-9-10-13-15(14)16-4-2/h9-10,12-13H,3-6,11H2,1-2H3
InChIKeyKTKXPGRXIYJKLG-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-2-hept-2-ynylbenzene?
The IUPAC name of 1-ethylsulfanyl-2-hept-2-ynylbenzene (CID 102097176) is 1-ethylsulfanyl-2-hept-2-ynylbenzene.
What is the SMILES notation for 1-ethylsulfanyl-2-hept-2-ynylbenzene?
The canonical SMILES for 1-ethylsulfanyl-2-hept-2-ynylbenzene is CCCCC#CCc1ccccc1SCC.
What is the InChIKey of 1-ethylsulfanyl-2-hept-2-ynylbenzene?
The InChIKey is KTKXPGRXIYJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S/c1-3-5-6-7-8-11-14-12-9-10-13-15(14)16-4-2/h9-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-2-hept-2-ynylbenzene?
1-ethylsulfanyl-2-hept-2-ynylbenzene has a molecular weight of 232.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-2-hept-2-ynylbenzene is sourced from PubChem (CID 102097176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).