2-ethenoxyethylsulfanylbenzene

C10H12OS — CID 14359038

IUPAC2-ethenoxyethylsulfanylbenzene
SMILESC=COCCSc1ccccc1
InChIInChI=1S/C10H12OS/c1-2-11-8-9-12-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyLBVVNECDYULMAG-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.94
Rot. Bonds5

About 2-ethenoxyethylsulfanylbenzene

2-ethenoxyethylsulfanylbenzene (PubChem CID 14359038) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-ethenoxyethylsulfanylbenzene.

Molecular Properties

Compound Name2-ethenoxyethylsulfanylbenzene
PubChem CID14359038
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-ethenoxyethylsulfanylbenzene
SMILESC=COCCSc1ccccc1
InChIInChI=1S/C10H12OS/c1-2-11-8-9-12-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyLBVVNECDYULMAG-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenoxyethylsulfanylbenzene?
The IUPAC name of 2-ethenoxyethylsulfanylbenzene (CID 14359038) is 2-ethenoxyethylsulfanylbenzene.
What is the SMILES notation for 2-ethenoxyethylsulfanylbenzene?
The canonical SMILES for 2-ethenoxyethylsulfanylbenzene is C=COCCSc1ccccc1.
What is the InChIKey of 2-ethenoxyethylsulfanylbenzene?
The InChIKey is LBVVNECDYULMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-11-8-9-12-10-6-4-3-5-7-10/h2-7H,1,8-9H2.
What are the key properties of 2-ethenoxyethylsulfanylbenzene?
2-ethenoxyethylsulfanylbenzene has a molecular weight of 180.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxyethylsulfanylbenzene is sourced from PubChem (CID 14359038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).