N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine

C7H17NO2S2 — CID 58823063

IUPACN-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine
SMILESCSCCNCCCS(C)(=O)=O
InChIInChI=1S/C7H17NO2S2/c1-11-6-5-8-4-3-7-12(2,9)10/h8H,3-7H2,1-2H3
InChIKeyQLIYAZNDBBGCTK-UHFFFAOYSA-N
MW211.35 g/mol
LogP0.37
Rot. Bonds7

About N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine

N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine (PubChem CID 58823063) has the molecular formula C7H17NO2S2 and a molecular weight of 211.35 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine
PubChem CID58823063
Molecular FormulaC7H17NO2S2
Molecular Weight211.35 g/mol
Exact Mass211.07
IUPAC NameN-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine
SMILESCSCCNCCCS(C)(=O)=O
InChIInChI=1S/C7H17NO2S2/c1-11-6-5-8-4-3-7-12(2,9)10/h8H,3-7H2,1-2H3
InChIKeyQLIYAZNDBBGCTK-UHFFFAOYSA-N
XLogP0.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfanyl-4-methylsulfonylbutane
CID 130737042
N-[2-(3-methylsulfonylpropylamino)ethyl]methanesulfonamide
CID 63190802
3-(4-methylsulfanylbutylamino)propane-1-sulfonamide
CID 103087965
N-(2-ethylsulfonylethyl)-3-methylsulfanylpropan-1-amine
CID 63964934
N',N'-dimethyl-N-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190616
3-methylsulfonyl-N-(2-propoxyethyl)propan-1-amine
CID 106451726
2-methylsulfanyl-N-(2-propylsulfonylethyl)ethanamine
CID 106723762
N',N'-dimethyl-N-(3-methylsulfonylpropyl)butane-1,4-diamine
CID 63191501
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylsulfonylpropan-1-amine
CID 104561861
methyl 3-(3-methylsulfonylpropylamino)propanoate
CID 61019742
2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 61019858
N-(2-methylsulfanylethyl)decan-1-amine
CID 60669485

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine (CID 58823063) is N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine is CSCCNCCCS(C)(=O)=O.
What is the InChIKey of N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is QLIYAZNDBBGCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S2/c1-11-6-5-8-4-3-7-12(2,9)10/h8H,3-7H2,1-2H3.
What are the key properties of N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine?
N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 58823063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).