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

C9H8ClO2S- — CID 6928081

IUPAC2-(3-chloro-2-methylphenyl)sulfanylacetate
SMILESCc1c(Cl)cccc1SCC(=O)[O-]
InChIInChI=1S/C9H9ClO2S/c1-6-7(10)3-2-4-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1
InChIKeyMYYDJXQRXGECKC-UHFFFAOYSA-M
MW215.68 g/mol
LogP1.49
Rot. Bonds3

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

2-(3-chloro-2-methylphenyl)sulfanylacetate (PubChem CID 6928081) has the molecular formula C9H8ClO2S- and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)sulfanylacetate
PubChem CID6928081
Molecular FormulaC9H8ClO2S-
Molecular Weight215.68 g/mol
Exact Mass214.99
IUPAC Name2-(3-chloro-2-methylphenyl)sulfanylacetate
SMILESCc1c(Cl)cccc1SCC(=O)[O-]
InChIInChI=1S/C9H9ClO2S/c1-6-7(10)3-2-4-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1
InChIKeyMYYDJXQRXGECKC-UHFFFAOYSA-M
XLogP1.49
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)sulfanylacetate?
The IUPAC name of 2-(3-chloro-2-methylphenyl)sulfanylacetate (CID 6928081) is 2-(3-chloro-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)sulfanylacetate?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)sulfanylacetate is Cc1c(Cl)cccc1SCC(=O)[O-].
What is the InChIKey of 2-(3-chloro-2-methylphenyl)sulfanylacetate?
The InChIKey is MYYDJXQRXGECKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO2S/c1-6-7(10)3-2-4-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-(3-chloro-2-methylphenyl)sulfanylacetate?
2-(3-chloro-2-methylphenyl)sulfanylacetate has a molecular weight of 215.68 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 6928081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).