1,3-thiazinane-3-carboxylic acid

C5H9NO2S — CID 154025198

IUPAC1,3-thiazinane-3-carboxylic acid
SMILESO=C(O)N1CCCSC1
InChIInChI=1S/C5H9NO2S/c7-5(8)6-2-1-3-9-4-6/h1-4H2,(H,7,8)
InChIKeyIUIMQPMMKMEUTH-UHFFFAOYSA-N
MW147.20 g/mol
LogP1.06
Rot. Bonds

About 1,3-thiazinane-3-carboxylic acid

1,3-thiazinane-3-carboxylic acid (PubChem CID 154025198) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 1,3-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name1,3-thiazinane-3-carboxylic acid
PubChem CID154025198
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name1,3-thiazinane-3-carboxylic acid
SMILESO=C(O)N1CCCSC1
InChIInChI=1S/C5H9NO2S/c7-5(8)6-2-1-3-9-4-6/h1-4H2,(H,7,8)
InChIKeyIUIMQPMMKMEUTH-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazinane-3-carboxylic acid?
The IUPAC name of 1,3-thiazinane-3-carboxylic acid (CID 154025198) is 1,3-thiazinane-3-carboxylic acid.
What is the SMILES notation for 1,3-thiazinane-3-carboxylic acid?
The canonical SMILES for 1,3-thiazinane-3-carboxylic acid is O=C(O)N1CCCSC1.
What is the InChIKey of 1,3-thiazinane-3-carboxylic acid?
The InChIKey is IUIMQPMMKMEUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-5(8)6-2-1-3-9-4-6/h1-4H2,(H,7,8).
What are the key properties of 1,3-thiazinane-3-carboxylic acid?
1,3-thiazinane-3-carboxylic acid has a molecular weight of 147.20 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazinane-3-carboxylic acid is sourced from PubChem (CID 154025198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).