(3-chloro-5-methylphenyl) 2-sulfanylacetate

C9H9ClO2S — CID 88721452

IUPAC(3-chloro-5-methylphenyl) 2-sulfanylacetate
SMILESCc1cc(Cl)cc(OC(=O)CS)c1
InChIInChI=1S/C9H9ClO2S/c1-6-2-7(10)4-8(3-6)12-9(11)5-13/h2-4,13H,5H2,1H3
InChIKeyLKAVSBCHSKKOIT-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.48
Rot. Bonds2

About (3-chloro-5-methylphenyl) 2-sulfanylacetate

(3-chloro-5-methylphenyl) 2-sulfanylacetate (PubChem CID 88721452) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl) 2-sulfanylacetate.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl) 2-sulfanylacetate
PubChem CID88721452
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name(3-chloro-5-methylphenyl) 2-sulfanylacetate
SMILESCc1cc(Cl)cc(OC(=O)CS)c1
InChIInChI=1S/C9H9ClO2S/c1-6-2-7(10)4-8(3-6)12-9(11)5-13/h2-4,13H,5H2,1H3
InChIKeyLKAVSBCHSKKOIT-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
[4-(2-sulfanylacetyl)oxyphenyl] 2-sulfanylacetate
CID 142849680
(E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid
CID 142618260
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
(3,5-dimethylphenyl) carbonochloridate
CID 22026189
bis(3,5-dichlorophenyl) carbonate
CID 139771619
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
bis(3,5-dimethylphenyl) 2-methylidenebutanedioate
CID 101052640
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl) 2-sulfanylacetate?
The IUPAC name of (3-chloro-5-methylphenyl) 2-sulfanylacetate (CID 88721452) is (3-chloro-5-methylphenyl) 2-sulfanylacetate.
What is the SMILES notation for (3-chloro-5-methylphenyl) 2-sulfanylacetate?
The canonical SMILES for (3-chloro-5-methylphenyl) 2-sulfanylacetate is Cc1cc(Cl)cc(OC(=O)CS)c1.
What is the InChIKey of (3-chloro-5-methylphenyl) 2-sulfanylacetate?
The InChIKey is LKAVSBCHSKKOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-6-2-7(10)4-8(3-6)12-9(11)5-13/h2-4,13H,5H2,1H3.
What are the key properties of (3-chloro-5-methylphenyl) 2-sulfanylacetate?
(3-chloro-5-methylphenyl) 2-sulfanylacetate has a molecular weight of 216.69 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl) 2-sulfanylacetate is sourced from PubChem (CID 88721452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).