3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid

C14H18BrNO2S — CID 79946793

IUPAC3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid
SMILESCC1(C)CSCC(Nc2ccc(Br)cc2)(C(=O)O)C1
InChIInChI=1S/C14H18BrNO2S/c1-13(2)7-14(12(17)18,9-19-8-13)16-11-5-3-10(15)4-6-11/h3-6,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyFWVZCYCWIDGWIT-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.85
Rot. Bonds3

About 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid

3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid (PubChem CID 79946793) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid
PubChem CID79946793
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid
SMILESCC1(C)CSCC(Nc2ccc(Br)cc2)(C(=O)O)C1
InChIInChI=1S/C14H18BrNO2S/c1-13(2)7-14(12(17)18,9-19-8-13)16-11-5-3-10(15)4-6-11/h3-6,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyFWVZCYCWIDGWIT-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752863
1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 63448970
methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
CID 79947429
methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate
CID 63524282
1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 60992999
3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide
CID 79958123
3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid
CID 79946338
3-(4-bromoanilino)-5-methylthiolane-3-carboxamide
CID 79949289
[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol
CID 79947200
[4-(4-bromoanilino)thian-4-yl]methanol
CID 61337584

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid?
The IUPAC name of 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid (CID 79946793) is 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid.
What is the SMILES notation for 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid?
The canonical SMILES for 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid is CC1(C)CSCC(Nc2ccc(Br)cc2)(C(=O)O)C1.
What is the InChIKey of 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid?
The InChIKey is FWVZCYCWIDGWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-13(2)7-14(12(17)18,9-19-8-13)16-11-5-3-10(15)4-6-11/h3-6,16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid?
3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid has a molecular weight of 344.27 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid is sourced from PubChem (CID 79946793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).