2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid

C9H17NO2S — CID 137434901

IUPAC2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid
SMILESCC(C)(C)C(=O)CCC(N)C(=O)S
InChIInChI=1S/C9H17NO2S/c1-9(2,3)7(11)5-4-6(10)8(12)13/h6H,4-5,10H2,1-3H3,(H,12,13)
InChIKeyVHKWESISWVCFND-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.17
Rot. Bonds4

About 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid

2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid (PubChem CID 137434901) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid.

Molecular Properties

Compound Name2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid
PubChem CID137434901
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid
SMILESCC(C)(C)C(=O)CCC(N)C(=O)S
InChIInChI=1S/C9H17NO2S/c1-9(2,3)7(11)5-4-6(10)8(12)13/h6H,4-5,10H2,1-3H3,(H,12,13)
InChIKeyVHKWESISWVCFND-UHFFFAOYSA-N
XLogP1.17
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2,2,9-trimethyldecane-3,7-dione
CID 166970989
4-amino-5-oxo-5-sulfanylpentanoic acid
CID 73094377
6-hydroxy-2,2-dimethyloctan-3-one
CID 79428610
2-amino-6,6-dimethyl-5-oxooctanoic acid
CID 126684386
(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
CID 158948664
(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol
CID 174328641
(4S)-4-amino-5,5-dimethylhexanamide
CID 171725194
2,6-diamino-6-methyl-5,7-dioxoheptanoic acid
CID 173288800
2,2,8,8-tetramethyl-4-(methylamino)nonane-3,7-dione
CID 167423974
(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal
CID 10997984
tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
CID 91125306
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119

Frequently Asked Questions

What is the IUPAC name of 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid?
The IUPAC name of 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid (CID 137434901) is 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid.
What is the SMILES notation for 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid?
The canonical SMILES for 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid is CC(C)(C)C(=O)CCC(N)C(=O)S.
What is the InChIKey of 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid?
The InChIKey is VHKWESISWVCFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,3)7(11)5-4-6(10)8(12)13/h6H,4-5,10H2,1-3H3,(H,12,13).
What are the key properties of 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid?
2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid has a molecular weight of 203.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid is sourced from PubChem (CID 137434901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).