2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid

C9H10BrNO2S2 — CID 130524716

IUPAC2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2csc(Br)c2)N1
InChIInChI=1S/C9H10BrNO2S2/c10-7-3-5(4-15-7)8-11-6(9(12)13)1-2-14-8/h3-4,6,8,11H,1-2H2,(H,12,13)
InChIKeyJXYPOPPKKWCXQB-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.69
Rot. Bonds2

About 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid

2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid (PubChem CID 130524716) has the molecular formula C9H10BrNO2S2 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid
PubChem CID130524716
Molecular FormulaC9H10BrNO2S2
Molecular Weight308.22 g/mol
Exact Mass306.93
IUPAC Name2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2csc(Br)c2)N1
InChIInChI=1S/C9H10BrNO2S2/c10-7-3-5(4-15-7)8-11-6(9(12)13)1-2-14-8/h3-4,6,8,11H,1-2H2,(H,12,13)
InChIKeyJXYPOPPKKWCXQB-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-1,3-thiazinane-4-carboxylic acid
CID 60919404
2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid
CID 115350952
2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid
CID 106885903
2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid
CID 54932533
2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
CID 55067394
2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid
CID 63985848
(4R)-1,3-thiazinane-2,4-dicarboxylic acid;hydrochloride
CID 121230879
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
(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
2-(3-bromo-4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 83229962
(4R)-2-[4-(difluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 115524578

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid (CID 130524716) is 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid is O=C(O)C1CCSC(c2csc(Br)c2)N1.
What is the InChIKey of 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid?
The InChIKey is JXYPOPPKKWCXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S2/c10-7-3-5(4-15-7)8-11-6(9(12)13)1-2-14-8/h3-4,6,8,11H,1-2H2,(H,12,13).
What are the key properties of 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid?
2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid has a molecular weight of 308.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 130524716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).