4-oxo-4-(thian-2-ylmethylamino)butanoic acid

C10H17NO3S — CID 80596063

IUPAC4-oxo-4-(thian-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCC1CCCCS1
InChIInChI=1S/C10H17NO3S/c12-9(4-5-10(13)14)11-7-8-3-1-2-6-15-8/h8H,1-7H2,(H,11,12)(H,13,14)
InChIKeyDUTHUDQXIQEWQK-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.25
Rot. Bonds5

About 4-oxo-4-(thian-2-ylmethylamino)butanoic acid

4-oxo-4-(thian-2-ylmethylamino)butanoic acid (PubChem CID 80596063) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-oxo-4-(thian-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(thian-2-ylmethylamino)butanoic acid
PubChem CID80596063
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name4-oxo-4-(thian-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCC1CCCCS1
InChIInChI=1S/C10H17NO3S/c12-9(4-5-10(13)14)11-7-8-3-1-2-6-15-8/h8H,1-7H2,(H,11,12)(H,13,14)
InChIKeyDUTHUDQXIQEWQK-UHFFFAOYSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
5-bromo-N-(thian-2-ylmethyl)pentanamide
CID 107910332
6-amino-N-(thian-2-ylmethyl)hexanamide
CID 80599983
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609392
2-(cyclopropylmethylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600083
5-(thian-2-ylmethylamino)pentanoic acid
CID 103257954
2-(propan-2-ylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600978
4-(2-aminoethyl)-5-methyl-N-(thian-2-ylmethyl)hexanamide
CID 80600778
2-(methylamino)-N-(thiolan-2-ylmethyl)acetamide
CID 80584517
2,2,2-trifluoro-N-(thian-2-ylmethyl)acetamide
CID 80612943
2-(prop-2-ynylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600284

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(thian-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(thian-2-ylmethylamino)butanoic acid (CID 80596063) is 4-oxo-4-(thian-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(thian-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(thian-2-ylmethylamino)butanoic acid is O=C(O)CCC(=O)NCC1CCCCS1.
What is the InChIKey of 4-oxo-4-(thian-2-ylmethylamino)butanoic acid?
The InChIKey is DUTHUDQXIQEWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c12-9(4-5-10(13)14)11-7-8-3-1-2-6-15-8/h8H,1-7H2,(H,11,12)(H,13,14).
What are the key properties of 4-oxo-4-(thian-2-ylmethylamino)butanoic acid?
4-oxo-4-(thian-2-ylmethylamino)butanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(thian-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 80596063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).