3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one

C14H11ClO2S — CID 11108680

IUPAC3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one
SMILESCc1ccc2sc3c(CCl)c(C)oc3c(=O)c2c1
InChIInChI=1S/C14H11ClO2S/c1-7-3-4-11-9(5-7)12(16)13-14(18-11)10(6-15)8(2)17-13/h3-5H,6H2,1-2H3
InChIKeyUODJRGVUJADHEF-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.36
Rot. Bonds1

About 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one

3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one (PubChem CID 11108680) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one.

Molecular Properties

Compound Name3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one
PubChem CID11108680
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one
SMILESCc1ccc2sc3c(CCl)c(C)oc3c(=O)c2c1
InChIInChI=1S/C14H11ClO2S/c1-7-3-4-11-9(5-7)12(16)13-14(18-11)10(6-15)8(2)17-13/h3-5H,6H2,1-2H3
InChIKeyUODJRGVUJADHEF-UHFFFAOYSA-N
XLogP4.36
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.36
H-Bond Donors ≤ 50
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-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one?
The IUPAC name of 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one (CID 11108680) is 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one.
What is the SMILES notation for 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one?
The canonical SMILES for 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one is Cc1ccc2sc3c(CCl)c(C)oc3c(=O)c2c1.
What is the InChIKey of 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one?
The InChIKey is UODJRGVUJADHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-7-3-4-11-9(5-7)12(16)13-14(18-11)10(6-15)8(2)17-13/h3-5H,6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one?
3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one has a molecular weight of 278.76 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one is sourced from PubChem (CID 11108680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).