5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid

C10H13NO3S2 — CID 63378316

IUPAC5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCS(=O)CC2)s1
InChIInChI=1S/C10H13NO3S2/c12-10(13)9-2-1-8(15-9)7-11-3-5-16(14)6-4-11/h1-2H,3-7H2,(H,12,13)
InChIKeyRMQRUFFUXPBLOP-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.01
Rot. Bonds3

About 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid

5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63378316) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63378316
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCS(=O)CC2)s1
InChIInChI=1S/C10H13NO3S2/c12-10(13)9-2-1-8(15-9)7-11-3-5-16(14)6-4-11/h1-2H,3-7H2,(H,12,13)
InChIKeyRMQRUFFUXPBLOP-UHFFFAOYSA-N
XLogP1.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid (CID 63378316) is 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CCS(=O)CC2)s1.
What is the InChIKey of 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is RMQRUFFUXPBLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c12-10(13)9-2-1-8(15-9)7-11-3-5-16(14)6-4-11/h1-2H,3-7H2,(H,12,13).
What are the key properties of 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid?
5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).