(2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one

C9H19NOS — CID 89002752

IUPAC(2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one
SMILESCCC(C)(C)CC(=O)[C@@H](N)CS
InChIInChI=1S/C9H19NOS/c1-4-9(2,3)5-8(11)7(10)6-12/h7,12H,4-6,10H2,1-3H3/t7-/m0/s1
InChIKeyPYZRMZNKIOMKIE-ZETCQYMHSA-N
MW189.32 g/mol
LogP1.64
Rot. Bonds5

About (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one

(2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one (PubChem CID 89002752) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one.

Molecular Properties

Compound Name(2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one
PubChem CID89002752
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name(2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one
SMILESCCC(C)(C)CC(=O)[C@@H](N)CS
InChIInChI=1S/C9H19NOS/c1-4-9(2,3)5-8(11)7(10)6-12/h7,12H,4-6,10H2,1-3H3/t7-/m0/s1
InChIKeyPYZRMZNKIOMKIE-ZETCQYMHSA-N
XLogP1.64
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-sulfanylpentan-3-one
CID 71474608
2-amino-1-sulfanylpentan-3-one
CID 59888433
[3-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-2,3-dimethylbutan-2-yl] (2R)-2-amino-3-sulfanylpropanoate
CID 101477503
(4R)-4-amino-3-oxo-5-sulfanylpentanoic acid
CID 173235245
(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697
2-amino-3-sulfanylpropanoic acid;propane-1-thiol
CID 89239832
4,4-dimethylhexan-2-yl 2-methylpropanoate
CID 89041122
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(1-amino-2-methylpropan-2-yl) (2R)-2-amino-3-sulfanylpropanoate
CID 139681743
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione
CID 90708080

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one?
The IUPAC name of (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one (CID 89002752) is (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one.
What is the SMILES notation for (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one?
The canonical SMILES for (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one is CCC(C)(C)CC(=O)[C@@H](N)CS.
What is the InChIKey of (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one?
The InChIKey is PYZRMZNKIOMKIE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-9(2,3)5-8(11)7(10)6-12/h7,12H,4-6,10H2,1-3H3/t7-/m0/s1.
What are the key properties of (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one?
(2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one has a molecular weight of 189.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5,5-dimethyl-1-sulfanylheptan-3-one is sourced from PubChem (CID 89002752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).