6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride

C12H14Cl3NO2S — CID 70471726

IUPAC6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride
SMILESCN(C)CSC1COc2cc(Cl)c(Cl)cc2C1=O.Cl
InChIInChI=1S/C12H13Cl2NO2S.ClH/c1-15(2)6-18-11-5-17-10-4-9(14)8(13)3-7(10)12(11)16;/h3-4,11H,5-6H2,1-2H3;1H
InChIKeyMKDQMWKOAVUGIL-UHFFFAOYSA-N
MW342.68 g/mol
LogP3.61
Rot. Bonds3

About 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride

6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride (PubChem CID 70471726) has the molecular formula C12H14Cl3NO2S and a molecular weight of 342.68 g/mol. Its IUPAC name is 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride.

Molecular Properties

Compound Name6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride
PubChem CID70471726
Molecular FormulaC12H14Cl3NO2S
Molecular Weight342.68 g/mol
Exact Mass340.98
IUPAC Name6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride
SMILESCN(C)CSC1COc2cc(Cl)c(Cl)cc2C1=O.Cl
InChIInChI=1S/C12H13Cl2NO2S.ClH/c1-15(2)6-18-11-5-17-10-4-9(14)8(13)3-7(10)12(11)16;/h3-4,11H,5-6H2,1-2H3;1H
InChIKeyMKDQMWKOAVUGIL-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride?
The IUPAC name of 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride (CID 70471726) is 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride.
What is the SMILES notation for 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride?
The canonical SMILES for 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride is CN(C)CSC1COc2cc(Cl)c(Cl)cc2C1=O.Cl.
What is the InChIKey of 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride?
The InChIKey is MKDQMWKOAVUGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2S.ClH/c1-15(2)6-18-11-5-17-10-4-9(14)8(13)3-7(10)12(11)16;/h3-4,11H,5-6H2,1-2H3;1H.
What are the key properties of 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride?
6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride has a molecular weight of 342.68 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride is sourced from PubChem (CID 70471726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).