3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid

C10H17NO3S — CID 79952048

IUPAC3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid
SMILESCCN(C=O)C1(C(=O)O)CCCSC1C
InChIInChI=1S/C10H17NO3S/c1-3-11(7-12)10(9(13)14)5-4-6-15-8(10)2/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyWQZHTVISICLZMP-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.20
Rot. Bonds4

About 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid

3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid (PubChem CID 79952048) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid
PubChem CID79952048
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid
SMILESCCN(C=O)C1(C(=O)O)CCCSC1C
InChIInChI=1S/C10H17NO3S/c1-3-11(7-12)10(9(13)14)5-4-6-15-8(10)2/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyWQZHTVISICLZMP-UHFFFAOYSA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[ethyl(formyl)amino]-2-methylsulfonylcyclopentane-1-carboxylic acid
CID 65045194
3-methoxy-2-methylthiane-3-carboxylic acid
CID 116769485
1-[ethyl(formyl)amino]-3-methylcyclopentane-1-carboxylic acid
CID 64513811
1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
CID 65085716
2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid
CID 79951343
1-[cyclopropyl(formyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 63688368
3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide
CID 79952038
1-[formyl(propyl)amino]cyclopropane-1-carboxylic acid
CID 103439535
2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid
CID 79952364
1-[acetyl(ethyl)amino]-2,3-dimethylcyclohexane-1-carboxylic acid
CID 64755378
1-[ethyl(formyl)amino]-4-phenylcyclohexane-1-carboxylic acid
CID 63688884
methyl 2-methyl-3-(propylamino)thiane-3-carboxylate
CID 79951747

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid?
The IUPAC name of 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid (CID 79952048) is 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid.
What is the SMILES notation for 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid?
The canonical SMILES for 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid is CCN(C=O)C1(C(=O)O)CCCSC1C.
What is the InChIKey of 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid?
The InChIKey is WQZHTVISICLZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-11(7-12)10(9(13)14)5-4-6-15-8(10)2/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid?
3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid is sourced from PubChem (CID 79952048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).