(4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one

C6H13NOS3 — CID 166950932

IUPAC(4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one
SMILESCC(SS)C(=O)[C@H](N)CCS
InChIInChI=1S/C6H13NOS3/c1-4(11-10)6(8)5(7)2-3-9/h4-5,9-10H,2-3,7H2,1H3/t4?,5-/m1/s1
InChIKeyZUZPFSSMYRFRIS-BRJRFNKRSA-N
MW211.38 g/mol
LogP1.17
Rot. Bonds5

About (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one

(4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one (PubChem CID 166950932) has the molecular formula C6H13NOS3 and a molecular weight of 211.38 g/mol. Its IUPAC name is (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one.

Molecular Properties

Compound Name(4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one
PubChem CID166950932
Molecular FormulaC6H13NOS3
Molecular Weight211.38 g/mol
Exact Mass211.02
IUPAC Name(4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one
SMILESCC(SS)C(=O)[C@H](N)CCS
InChIInChI=1S/C6H13NOS3/c1-4(11-10)6(8)5(7)2-3-9/h4-5,9-10H,2-3,7H2,1H3/t4?,5-/m1/s1
InChIKeyZUZPFSSMYRFRIS-BRJRFNKRSA-N
XLogP1.17
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.38
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminopropanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 87099321
(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
2-amino-4-sulfanylbutanoic acid
CID 778
methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
CID 142639928
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582
methyl 2-amino-4-sulfanylbutaneperoxoate
CID 129143638
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
4-amino-6-hydroxy-2-methylhexan-3-one
CID 88980975
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
(4S)-4-amino-6-(dimethylamino)-2-methylhexan-3-one
CID 88918874
4-amino-6-(dimethylamino)-2-methylhexan-3-one
CID 88964321
CID 173003493
CID 173003493

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one?
The IUPAC name of (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one (CID 166950932) is (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one.
What is the SMILES notation for (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one?
The canonical SMILES for (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one is CC(SS)C(=O)[C@H](N)CCS.
What is the InChIKey of (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one?
The InChIKey is ZUZPFSSMYRFRIS-BRJRFNKRSA-N. The full InChI is InChI=1S/C6H13NOS3/c1-4(11-10)6(8)5(7)2-3-9/h4-5,9-10H,2-3,7H2,1H3/t4?,5-/m1/s1.
What are the key properties of (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one?
(4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one has a molecular weight of 211.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one is sourced from PubChem (CID 166950932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).