4-(3-bromophenyl)thiolane-3-carboxylic acid

C11H11BrO2S — CID 84814033

IUPAC4-(3-bromophenyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1CSCC1c1cccc(Br)c1
InChIInChI=1S/C11H11BrO2S/c12-8-3-1-2-7(4-8)9-5-15-6-10(9)11(13)14/h1-4,9-10H,5-6H2,(H,13,14)
InChIKeyDGLHBSLJBPCURW-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.98
Rot. Bonds2

About 4-(3-bromophenyl)thiolane-3-carboxylic acid

4-(3-bromophenyl)thiolane-3-carboxylic acid (PubChem CID 84814033) has the molecular formula C11H11BrO2S and a molecular weight of 287.18 g/mol. Its IUPAC name is 4-(3-bromophenyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)thiolane-3-carboxylic acid
PubChem CID84814033
Molecular FormulaC11H11BrO2S
Molecular Weight287.18 g/mol
Exact Mass285.97
IUPAC Name4-(3-bromophenyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1CSCC1c1cccc(Br)c1
InChIInChI=1S/C11H11BrO2S/c12-8-3-1-2-7(4-8)9-5-15-6-10(9)11(13)14/h1-4,9-10H,5-6H2,(H,13,14)
InChIKeyDGLHBSLJBPCURW-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-phenylthiolane-3-carboxylic acid
CID 101058363
4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid
CID 66655297
(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid
CID 68969877
4-(3-hydroxyphenyl)thiane-3-carboxylic acid
CID 84799267
1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166076
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728223
(2R,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728224
[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 95151146
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 102534139
(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125148642

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)thiolane-3-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)thiolane-3-carboxylic acid (CID 84814033) is 4-(3-bromophenyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)thiolane-3-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)thiolane-3-carboxylic acid is O=C(O)C1CSCC1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)thiolane-3-carboxylic acid?
The InChIKey is DGLHBSLJBPCURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2S/c12-8-3-1-2-7(4-8)9-5-15-6-10(9)11(13)14/h1-4,9-10H,5-6H2,(H,13,14).
What are the key properties of 4-(3-bromophenyl)thiolane-3-carboxylic acid?
4-(3-bromophenyl)thiolane-3-carboxylic acid has a molecular weight of 287.18 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 84814033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).