1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone

C6H5ClOS2 — CID 173355333

IUPAC1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone
SMILESCC(=O)c1cc(Cl)sc1S
InChIInChI=1S/C6H5ClOS2/c1-3(8)4-2-5(7)10-6(4)9/h2,9H,1H3
InChIKeyZXDPAEMADGUUBV-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.89
Rot. Bonds1

About 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone

1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone (PubChem CID 173355333) has the molecular formula C6H5ClOS2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone
PubChem CID173355333
Molecular FormulaC6H5ClOS2
Molecular Weight192.69 g/mol
Exact Mass191.95
IUPAC Name1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone
SMILESCC(=O)c1cc(Cl)sc1S
InChIInChI=1S/C6H5ClOS2/c1-3(8)4-2-5(7)10-6(4)9/h2,9H,1H3
InChIKeyZXDPAEMADGUUBV-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.89
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-(5-chloro-2-sulfanylthiophen-3-yl)ethanone?
The IUPAC name of 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone (CID 173355333) is 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone.
What is the SMILES notation for 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone?
The canonical SMILES for 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone is CC(=O)c1cc(Cl)sc1S.
What is the InChIKey of 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone?
The InChIKey is ZXDPAEMADGUUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClOS2/c1-3(8)4-2-5(7)10-6(4)9/h2,9H,1H3.
What are the key properties of 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone?
1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone has a molecular weight of 192.69 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-sulfanylthiophen-3-yl)ethanone is sourced from PubChem (CID 173355333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).