6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one

C10H19NOS — CID 163416224

IUPAC6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one
SMILESCC(=O)CCCC[C@H]1C[C@@H](N)CS1
InChIInChI=1S/C10H19NOS/c1-8(12)4-2-3-5-10-6-9(11)7-13-10/h9-10H,2-7,11H2,1H3/t9-,10+/m1/s1
InChIKeyAEQKVTCHXGHFMR-ZJUUUORDSA-N
MW201.33 g/mol
LogP1.97
Rot. Bonds5

About 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one

6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one (PubChem CID 163416224) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one.

Molecular Properties

Compound Name6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one
PubChem CID163416224
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one
SMILESCC(=O)CCCC[C@H]1C[C@@H](N)CS1
InChIInChI=1S/C10H19NOS/c1-8(12)4-2-3-5-10-6-9(11)7-13-10/h9-10H,2-7,11H2,1H3/t9-,10+/m1/s1
InChIKeyAEQKVTCHXGHFMR-ZJUUUORDSA-N
XLogP1.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butylthiolan-3-amine
CID 144998009
6-(thiolan-3-yl)hexan-2-one
CID 91581378
5-(thiolan-2-yl)pentan-2-one
CID 59028149
N-(4-aminocyclohexyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
CID 129253107
11-(2-hexylcyclopropyl)undecan-2-one
CID 20746928
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
5-(2,3-dihydrothiophen-2-yl)pentan-2-one
CID 70328768
6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one
CID 163931938
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-cyclopentylpentan-2-one
CID 18433881

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one?
The IUPAC name of 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one (CID 163416224) is 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one.
What is the SMILES notation for 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one?
The canonical SMILES for 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one is CC(=O)CCCC[C@H]1C[C@@H](N)CS1.
What is the InChIKey of 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one?
The InChIKey is AEQKVTCHXGHFMR-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H19NOS/c1-8(12)4-2-3-5-10-6-9(11)7-13-10/h9-10H,2-7,11H2,1H3/t9-,10+/m1/s1.
What are the key properties of 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one?
6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one has a molecular weight of 201.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4R)-4-aminothiolan-2-yl]hexan-2-one is sourced from PubChem (CID 163416224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).