4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one

C10H22N2OS — CID 139474804

IUPAC4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one
SMILESCC(C)(CS)C(=O)C(N)CCCCN
InChIInChI=1S/C10H22N2OS/c1-10(2,7-14)9(13)8(12)5-3-4-6-11/h8,14H,3-7,11-12H2,1-2H3
InChIKeyMHKZLIIXQZCJSE-UHFFFAOYSA-N
MW218.37 g/mol
LogP0.97
Rot. Bonds7

About 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one

4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one (PubChem CID 139474804) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one.

Molecular Properties

Compound Name4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one
PubChem CID139474804
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one
SMILESCC(C)(CS)C(=O)C(N)CCCCN
InChIInChI=1S/C10H22N2OS/c1-10(2,7-14)9(13)8(12)5-3-4-6-11/h8,14H,3-7,11-12H2,1-2H3
InChIKeyMHKZLIIXQZCJSE-UHFFFAOYSA-N
XLogP0.97
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
tert-butyl (2R)-2,6-diaminohexanoate
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4,4,6,10-tetraaminodecan-5-one
CID 126506063
2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid
CID 87316835
(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid
CID 139916200
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87256813
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
S-methyl (2S)-2,6-diaminohexanethioate
CID 139683383
(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid
CID 141082630
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one?
The IUPAC name of 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one (CID 139474804) is 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one.
What is the SMILES notation for 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one?
The canonical SMILES for 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one is CC(C)(CS)C(=O)C(N)CCCCN.
What is the InChIKey of 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one?
The InChIKey is MHKZLIIXQZCJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-10(2,7-14)9(13)8(12)5-3-4-6-11/h8,14H,3-7,11-12H2,1-2H3.
What are the key properties of 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one?
4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one has a molecular weight of 218.37 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one is sourced from PubChem (CID 139474804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).