5-(thian-2-ylmethylamino)pentanoic acid

C11H21NO2S — CID 103257954

IUPAC5-(thian-2-ylmethylamino)pentanoic acid
SMILESO=C(O)CCCCNCC1CCCCS1
InChIInChI=1S/C11H21NO2S/c13-11(14)6-1-3-7-12-9-10-5-2-4-8-15-10/h10,12H,1-9H2,(H,13,14)
InChIKeyDETDETFKERYSME-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.12
Rot. Bonds7

About 5-(thian-2-ylmethylamino)pentanoic acid

5-(thian-2-ylmethylamino)pentanoic acid (PubChem CID 103257954) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 5-(thian-2-ylmethylamino)pentanoic acid.

Molecular Properties

Compound Name5-(thian-2-ylmethylamino)pentanoic acid
PubChem CID103257954
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name5-(thian-2-ylmethylamino)pentanoic acid
SMILESO=C(O)CCCCNCC1CCCCS1
InChIInChI=1S/C11H21NO2S/c13-11(14)6-1-3-7-12-9-10-5-2-4-8-15-10/h10,12H,1-9H2,(H,13,14)
InChIKeyDETDETFKERYSME-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(thian-2-ylmethylamino)butanamide
CID 80599931
N-(thian-2-ylmethyl)hexan-1-amine
CID 80600552
2-(thian-2-ylmethylamino)ethanol
CID 80601199
4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
5-(thian-4-ylmethylamino)pentanoic acid
CID 103264300
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
5-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanoic acid
CID 103255247
5-(thiolan-3-ylmethylamino)pentanoic acid
CID 107296968
4-(cyclohexylmethylamino)butanoic acid
CID 24705289
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
3-fluoro-N-(thiolan-2-ylmethyl)propan-1-amine
CID 81106470
2-amino-3-(thian-2-ylmethylamino)propanoic acid
CID 80612859

Frequently Asked Questions

What is the IUPAC name of 5-(thian-2-ylmethylamino)pentanoic acid?
The IUPAC name of 5-(thian-2-ylmethylamino)pentanoic acid (CID 103257954) is 5-(thian-2-ylmethylamino)pentanoic acid.
What is the SMILES notation for 5-(thian-2-ylmethylamino)pentanoic acid?
The canonical SMILES for 5-(thian-2-ylmethylamino)pentanoic acid is O=C(O)CCCCNCC1CCCCS1.
What is the InChIKey of 5-(thian-2-ylmethylamino)pentanoic acid?
The InChIKey is DETDETFKERYSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c13-11(14)6-1-3-7-12-9-10-5-2-4-8-15-10/h10,12H,1-9H2,(H,13,14).
What are the key properties of 5-(thian-2-ylmethylamino)pentanoic acid?
5-(thian-2-ylmethylamino)pentanoic acid has a molecular weight of 231.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-2-ylmethylamino)pentanoic acid is sourced from PubChem (CID 103257954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).