4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol

C15H14BrNO3S — CID 104802436

IUPAC4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol
SMILESO=S1(=O)CCC(O)(Cc2ccc(Br)cn2)c2ccccc21
InChIInChI=1S/C15H14BrNO3S/c16-11-5-6-12(17-10-11)9-15(18)7-8-21(19,20)14-4-2-1-3-13(14)15/h1-6,10,18H,7-9H2
InChIKeyWODWWISSRKLKPA-UHFFFAOYSA-N
MW368.25 g/mol
LogP2.45
Rot. Bonds2

About 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol

4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol (PubChem CID 104802436) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol
PubChem CID104802436
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol
SMILESO=S1(=O)CCC(O)(Cc2ccc(Br)cn2)c2ccccc21
InChIInChI=1S/C15H14BrNO3S/c16-11-5-6-12(17-10-11)9-15(18)7-8-21(19,20)14-4-2-1-3-13(14)15/h1-6,10,18H,7-9H2
InChIKeyWODWWISSRKLKPA-UHFFFAOYSA-N
XLogP2.45
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-bromo-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 104801482
1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid
CID 113456057
6-bromo-2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 104801675
1-[(5-bromo-2-pyridinyl)methyl]cyclohexan-1-amine
CID 104802724
4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol
CID 114637424
1-[(5-bromo-2-pyridinyl)methyl]-4-methylcyclohexan-1-ol
CID 104801440
4-[(5-bromo-2-pyridinyl)methyl]-2-methyloxan-4-ol
CID 104802016
2-(5-bromo-2-pyridinyl)-1-(1-phenylcyclobutyl)ethanone
CID 104798866
1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574974
4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol
CID 104802124
[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
CID 104813123
[2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroinden-2-yl]methanamine
CID 104812971

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol (CID 104802436) is 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol is O=S1(=O)CCC(O)(Cc2ccc(Br)cn2)c2ccccc21.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol?
The InChIKey is WODWWISSRKLKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c16-11-5-6-12(17-10-11)9-15(18)7-8-21(19,20)14-4-2-1-3-13(14)15/h1-6,10,18H,7-9H2.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol?
4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol has a molecular weight of 368.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol is sourced from PubChem (CID 104802436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).