3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol

C11H13ClO2S — CID 71721974

IUPAC3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol
SMILESCCOC1Sc2ccccc2C(O)C1Cl
InChIInChI=1S/C11H13ClO2S/c1-2-14-11-9(12)10(13)7-5-3-4-6-8(7)15-11/h3-6,9-11,13H,2H2,1H3
InChIKeyNLGZULOSLSTRBY-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.80
Rot. Bonds2

About 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol

3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 71721974) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID71721974
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol
SMILESCCOC1Sc2ccccc2C(O)C1Cl
InChIInChI=1S/C11H13ClO2S/c1-2-14-11-9(12)10(13)7-5-3-4-6-8(7)15-11/h3-6,9-11,13H,2H2,1H3
InChIKeyNLGZULOSLSTRBY-UHFFFAOYSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol (CID 71721974) is 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol is CCOC1Sc2ccccc2C(O)C1Cl.
What is the InChIKey of 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is NLGZULOSLSTRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-2-14-11-9(12)10(13)7-5-3-4-6-8(7)15-11/h3-6,9-11,13H,2H2,1H3.
What are the key properties of 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol?
3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 244.74 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethoxy-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 71721974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).