(2-chlorothiophen-3-yl) acetate

C6H5ClO2S — CID 91026986

IUPAC(2-chlorothiophen-3-yl) acetate
SMILESCC(=O)Oc1ccsc1Cl
InChIInChI=1S/C6H5ClO2S/c1-4(8)9-5-2-3-10-6(5)7/h2-3H,1H3
InChIKeyXOCNDPIDNVZHHR-UHFFFAOYSA-N
MW176.62 g/mol
LogP2.33
Rot. Bonds1

About (2-chlorothiophen-3-yl) acetate

(2-chlorothiophen-3-yl) acetate (PubChem CID 91026986) has the molecular formula C6H5ClO2S and a molecular weight of 176.62 g/mol. Its IUPAC name is (2-chlorothiophen-3-yl) acetate.

Molecular Properties

Compound Name(2-chlorothiophen-3-yl) acetate
PubChem CID91026986
Molecular FormulaC6H5ClO2S
Molecular Weight176.62 g/mol
Exact Mass175.97
IUPAC Name(2-chlorothiophen-3-yl) acetate
SMILESCC(=O)Oc1ccsc1Cl
InChIInChI=1S/C6H5ClO2S/c1-4(8)9-5-2-3-10-6(5)7/h2-3H,1H3
InChIKeyXOCNDPIDNVZHHR-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chlorothiophen-3-yl) acetate?
The IUPAC name of (2-chlorothiophen-3-yl) acetate (CID 91026986) is (2-chlorothiophen-3-yl) acetate.
What is the SMILES notation for (2-chlorothiophen-3-yl) acetate?
The canonical SMILES for (2-chlorothiophen-3-yl) acetate is CC(=O)Oc1ccsc1Cl.
What is the InChIKey of (2-chlorothiophen-3-yl) acetate?
The InChIKey is XOCNDPIDNVZHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO2S/c1-4(8)9-5-2-3-10-6(5)7/h2-3H,1H3.
What are the key properties of (2-chlorothiophen-3-yl) acetate?
(2-chlorothiophen-3-yl) acetate has a molecular weight of 176.62 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorothiophen-3-yl) acetate is sourced from PubChem (CID 91026986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).