1-(4-methoxyphenyl)-2-sulfanylethanone

C9H10O2S — CID 15721949

IUPAC1-(4-methoxyphenyl)-2-sulfanylethanone
SMILESCOc1ccc(C(=O)CS)cc1
InChIInChI=1S/C9H10O2S/c1-11-8-4-2-7(3-5-8)9(10)6-12/h2-5,12H,6H2,1H3
InChIKeySTCNVACUGONENF-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.81
Rot. Bonds3

About 1-(4-methoxyphenyl)-2-sulfanylethanone

1-(4-methoxyphenyl)-2-sulfanylethanone (PubChem CID 15721949) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-sulfanylethanone
PubChem CID15721949
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name1-(4-methoxyphenyl)-2-sulfanylethanone
SMILESCOc1ccc(C(=O)CS)cc1
InChIInChI=1S/C9H10O2S/c1-11-8-4-2-7(3-5-8)9(10)6-12/h2-5,12H,6H2,1H3
InChIKeySTCNVACUGONENF-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-sulfanylethanone (CID 15721949) is 1-(4-methoxyphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-sulfanylethanone is COc1ccc(C(=O)CS)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-sulfanylethanone?
The InChIKey is STCNVACUGONENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-11-8-4-2-7(3-5-8)9(10)6-12/h2-5,12H,6H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-sulfanylethanone?
1-(4-methoxyphenyl)-2-sulfanylethanone has a molecular weight of 182.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-sulfanylethanone is sourced from PubChem (CID 15721949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).