3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid

C8H10N2O3S2 — CID 89269436

IUPAC3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid
SMILESCc1cnc(C(N=O)SCCC(=O)O)s1
InChIInChI=1S/C8H10N2O3S2/c1-5-4-9-7(15-5)8(10-13)14-3-2-6(11)12/h4,8H,2-3H2,1H3,(H,11,12)
InChIKeyGEKAKWHIDYNALM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds6

About 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid

3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid (PubChem CID 89269436) has the molecular formula C8H10N2O3S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid
PubChem CID89269436
Molecular FormulaC8H10N2O3S2
Molecular Weight246.31 g/mol
Exact Mass246.01
IUPAC Name3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid
SMILESCc1cnc(C(N=O)SCCC(=O)O)s1
InChIInChI=1S/C8H10N2O3S2/c1-5-4-9-7(15-5)8(10-13)14-3-2-6(11)12/h4,8H,2-3H2,1H3,(H,11,12)
InChIKeyGEKAKWHIDYNALM-UHFFFAOYSA-N
XLogP2.42
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid (CID 89269436) is 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid is Cc1cnc(C(N=O)SCCC(=O)O)s1.
What is the InChIKey of 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid?
The InChIKey is GEKAKWHIDYNALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S2/c1-5-4-9-7(15-5)8(10-13)14-3-2-6(11)12/h4,8H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid?
3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid is sourced from PubChem (CID 89269436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).