ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate

C8H9ClO2S2 — CID 170987502

IUPACethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate
SMILESCCOC(=O)C(S)c1ccc(Cl)s1
InChIInChI=1S/C8H9ClO2S2/c1-2-11-8(10)7(12)5-3-4-6(9)13-5/h3-4,7,12H,2H2,1H3
InChIKeyAHSWFUVNUIEBKD-UHFFFAOYSA-N
MW236.75 g/mol
LogP2.94
Rot. Bonds3

About ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate

ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate (PubChem CID 170987502) has the molecular formula C8H9ClO2S2 and a molecular weight of 236.75 g/mol. Its IUPAC name is ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate
PubChem CID170987502
Molecular FormulaC8H9ClO2S2
Molecular Weight236.75 g/mol
Exact Mass235.97
IUPAC Nameethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate
SMILESCCOC(=O)C(S)c1ccc(Cl)s1
InChIInChI=1S/C8H9ClO2S2/c1-2-11-8(10)7(12)5-3-4-6(9)13-5/h3-4,7,12H,2H2,1H3
InChIKeyAHSWFUVNUIEBKD-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-chlorothiophen-2-yl)-2-ethoxyacetate
CID 150301919
ethyl 2-benzamido-2-(5-chlorothiophen-2-yl)acetate
CID 72734768
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
ethyl 2-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 62962765
1-(5-chlorothiophen-2-yl)propan-1-amine;oxalic acid
CID 19830112
methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate
CID 116960408
ethyl 2-(5-chlorothiophen-2-yl)-2-hydroxyethanimidate
CID 12962614
diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
CID 33241351
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 43146898
ethyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethoxy]acetate
CID 103243974
(5-chlorothiophen-2-yl)-(methylamino)methanethiol
CID 116954482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate?
The IUPAC name of ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate (CID 170987502) is ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate.
What is the SMILES notation for ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate?
The canonical SMILES for ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate is CCOC(=O)C(S)c1ccc(Cl)s1.
What is the InChIKey of ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate?
The InChIKey is AHSWFUVNUIEBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S2/c1-2-11-8(10)7(12)5-3-4-6(9)13-5/h3-4,7,12H,2H2,1H3.
What are the key properties of ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate?
ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate has a molecular weight of 236.75 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate is sourced from PubChem (CID 170987502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).