(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol

C14H14BrNO3S — CID 115960199

IUPAC(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2ccc(Br)c3cccnc23)C1
InChIInChI=1S/C14H14BrNO3S/c15-12-4-3-11(13-10(12)2-1-6-16-13)14(17)9-5-7-20(18,19)8-9/h1-4,6,9,14,17H,5,7-8H2
InChIKeyJGFRWVXSHFVBPX-UHFFFAOYSA-N
MW356.24 g/mol
LogP2.47
Rot. Bonds2

About (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol

(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 115960199) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol
PubChem CID115960199
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2ccc(Br)c3cccnc23)C1
InChIInChI=1S/C14H14BrNO3S/c15-12-4-3-11(13-10(12)2-1-6-16-13)14(17)9-5-7-20(18,19)8-9/h1-4,6,9,14,17H,5,7-8H2
InChIKeyJGFRWVXSHFVBPX-UHFFFAOYSA-N
XLogP2.47
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromoquinolin-8-yl)-cyclopentylmethanol
CID 112618124
(2,5-dibromophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904990
3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide
CID 79597367
1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
CID 64906431
methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate
CID 115960217
1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050015
8-bromo-5-propan-2-ylquinoline
CID 22716768
(4-bromonaphthalen-1-yl)-cyclohexylmethanol
CID 79596872
1-(5-bromoquinolin-8-yl)-2-(3-bromothiophen-2-yl)ethanol
CID 115959968
1-(5-bromoquinolin-8-yl)-2-propoxyethanol
CID 112618151
1-(5-bromoquinolin-8-yl)-3-methylhexan-1-ol
CID 112618176
1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol
CID 66461707

Frequently Asked Questions

What is the IUPAC name of (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol (CID 115960199) is (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol is O=S1(=O)CCC(C(O)c2ccc(Br)c3cccnc23)C1.
What is the InChIKey of (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is JGFRWVXSHFVBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c15-12-4-3-11(13-10(12)2-1-6-16-13)14(17)9-5-7-20(18,19)8-9/h1-4,6,9,14,17H,5,7-8H2.
What are the key properties of (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol?
(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 356.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 115960199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).