2-chloro-7-ethylphenoxathiine

C14H11ClOS — CID 159674353

IUPAC2-chloro-7-ethylphenoxathiine
SMILESCCc1ccc2c(c1)Oc1ccc(Cl)cc1S2
InChIInChI=1S/C14H11ClOS/c1-2-9-3-6-13-12(7-9)16-11-5-4-10(15)8-14(11)17-13/h3-8H,2H2,1H3
InChIKeyALHHMSFPJCBBPP-UHFFFAOYSA-N
MW262.76 g/mol
LogP5.16
Rot. Bonds1

About 2-chloro-7-ethylphenoxathiine

2-chloro-7-ethylphenoxathiine (PubChem CID 159674353) has the molecular formula C14H11ClOS and a molecular weight of 262.76 g/mol. Its IUPAC name is 2-chloro-7-ethylphenoxathiine.

Molecular Properties

Compound Name2-chloro-7-ethylphenoxathiine
PubChem CID159674353
Molecular FormulaC14H11ClOS
Molecular Weight262.76 g/mol
Exact Mass262.02
IUPAC Name2-chloro-7-ethylphenoxathiine
SMILESCCc1ccc2c(c1)Oc1ccc(Cl)cc1S2
InChIInChI=1S/C14H11ClOS/c1-2-9-3-6-13-12(7-9)16-11-5-4-10(15)8-14(11)17-13/h3-8H,2H2,1H3
InChIKeyALHHMSFPJCBBPP-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.76
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-ethylphenoxathiine?
The IUPAC name of 2-chloro-7-ethylphenoxathiine (CID 159674353) is 2-chloro-7-ethylphenoxathiine.
What is the SMILES notation for 2-chloro-7-ethylphenoxathiine?
The canonical SMILES for 2-chloro-7-ethylphenoxathiine is CCc1ccc2c(c1)Oc1ccc(Cl)cc1S2.
What is the InChIKey of 2-chloro-7-ethylphenoxathiine?
The InChIKey is ALHHMSFPJCBBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClOS/c1-2-9-3-6-13-12(7-9)16-11-5-4-10(15)8-14(11)17-13/h3-8H,2H2,1H3.
What are the key properties of 2-chloro-7-ethylphenoxathiine?
2-chloro-7-ethylphenoxathiine has a molecular weight of 262.76 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethylphenoxathiine is sourced from PubChem (CID 159674353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).