4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one

C9H19NOS2 — CID 162735305

IUPAC4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one
SMILESCNCCSSCCC(=O)C(C)C
InChIInChI=1S/C9H19NOS2/c1-8(2)9(11)4-6-12-13-7-5-10-3/h8,10H,4-7H2,1-3H3
InChIKeyXNRIVXVVABXDQS-UHFFFAOYSA-N
MW221.39 g/mol
LogP2.20
Rot. Bonds8

About 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one

4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one (PubChem CID 162735305) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one
PubChem CID162735305
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one
SMILESCNCCSSCCC(=O)C(C)C
InChIInChI=1S/C9H19NOS2/c1-8(2)9(11)4-6-12-13-7-5-10-3/h8,10H,4-7H2,1-3H3
InChIKeyXNRIVXVVABXDQS-UHFFFAOYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]acetamide
CID 87109583
2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal
CID 137414893
N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one
CID 145061866
4-methyl-1-[(2-methyl-4-oxopentan-2-yl)disulfanyl]pentan-3-one
CID 166955887
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
N-(4-methyl-3-oxopentyl)acetamide;molecular hydrogen
CID 144886744
4-methyl-1-(methylsulfanylmethylamino)pentan-3-one
CID 139518847
3-[2-(methylamino)ethylsulfanylamino]propanoic acid
CID 145434186
N-(4-methyl-3-oxopentyl)acetamide
CID 20600831
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 18631474
S-[2-(methylamino)ethyl] ethanethioate
CID 23093471
2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione
CID 159457900

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one?
The IUPAC name of 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one (CID 162735305) is 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one is CNCCSSCCC(=O)C(C)C.
What is the InChIKey of 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one?
The InChIKey is XNRIVXVVABXDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-8(2)9(11)4-6-12-13-7-5-10-3/h8,10H,4-7H2,1-3H3.
What are the key properties of 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one?
4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one has a molecular weight of 221.39 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one is sourced from PubChem (CID 162735305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).