(8-chloronaphthalen-1-yl) 2-sulfanylacetate

C12H9ClO2S — CID 175067385

IUPAC(8-chloronaphthalen-1-yl) 2-sulfanylacetate
SMILESO=C(CS)Oc1cccc2cccc(Cl)c12
InChIInChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)15-11(14)7-16/h1-6,16H,7H2
InChIKeyKXVPOFZMZNMQHJ-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.33
Rot. Bonds2

About (8-chloronaphthalen-1-yl) 2-sulfanylacetate

(8-chloronaphthalen-1-yl) 2-sulfanylacetate (PubChem CID 175067385) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is (8-chloronaphthalen-1-yl) 2-sulfanylacetate.

Molecular Properties

Compound Name(8-chloronaphthalen-1-yl) 2-sulfanylacetate
PubChem CID175067385
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Name(8-chloronaphthalen-1-yl) 2-sulfanylacetate
SMILESO=C(CS)Oc1cccc2cccc(Cl)c12
InChIInChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)15-11(14)7-16/h1-6,16H,7H2
InChIKeyKXVPOFZMZNMQHJ-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of (8-chloronaphthalen-1-yl) 2-sulfanylacetate?
The IUPAC name of (8-chloronaphthalen-1-yl) 2-sulfanylacetate (CID 175067385) is (8-chloronaphthalen-1-yl) 2-sulfanylacetate.
What is the SMILES notation for (8-chloronaphthalen-1-yl) 2-sulfanylacetate?
The canonical SMILES for (8-chloronaphthalen-1-yl) 2-sulfanylacetate is O=C(CS)Oc1cccc2cccc(Cl)c12.
What is the InChIKey of (8-chloronaphthalen-1-yl) 2-sulfanylacetate?
The InChIKey is KXVPOFZMZNMQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)15-11(14)7-16/h1-6,16H,7H2.
What are the key properties of (8-chloronaphthalen-1-yl) 2-sulfanylacetate?
(8-chloronaphthalen-1-yl) 2-sulfanylacetate has a molecular weight of 252.72 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloronaphthalen-1-yl) 2-sulfanylacetate is sourced from PubChem (CID 175067385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).