N-methylsulfonylsulfanylethanamine

C3H9NO2S2 — CID 87551065

IUPACN-methylsulfonylsulfanylethanamine
SMILESCCNSS(C)(=O)=O
InChIInChI=1S/C3H9NO2S2/c1-3-4-7-8(2,5)6/h4H,3H2,1-2H3
InChIKeyKIWJLQWLNQNNFB-UHFFFAOYSA-N
MW155.24 g/mol
LogP0.20
Rot. Bonds3

About N-methylsulfonylsulfanylethanamine

N-methylsulfonylsulfanylethanamine (PubChem CID 87551065) has the molecular formula C3H9NO2S2 and a molecular weight of 155.24 g/mol. Its IUPAC name is N-methylsulfonylsulfanylethanamine.

Molecular Properties

Compound NameN-methylsulfonylsulfanylethanamine
PubChem CID87551065
Molecular FormulaC3H9NO2S2
Molecular Weight155.24 g/mol
Exact Mass155.01
IUPAC NameN-methylsulfonylsulfanylethanamine
SMILESCCNSS(C)(=O)=O
InChIInChI=1S/C3H9NO2S2/c1-3-4-7-8(2,5)6/h4H,3H2,1-2H3
InChIKeyKIWJLQWLNQNNFB-UHFFFAOYSA-N
XLogP0.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Methanesulfonylsulfanyl)ethan-1-amine hydrobromide
CID 24186135
2-Methylsulfonylsulfanylethanamine
CID 413295
Methanesulfonamide, 1-chloro-N-ethyl-
CID 171110
N-Ethylmethanesulfonamide
CID 5136276
N-propylmethanesulfonamide
CID 235967
N,N'-(Ethane-1,2-diyl)dimethanesulfonamide
CID 311998
N-(2-Iodoethyl)methanesulfonamide
CID 21344428
N-(2-aminoethyl)methanesulfonamide hydrochloride
CID 22609809
Ethanaminium mesylate
CID 56927986
N-(2-Aminoethyl)methanesulfonamide
CID 533845
Ethylazanium;methyl-oxido-oxo-sulfanylidene-lambda6-sulfane
CID 21960988
1-Methylsulfonylsulfanylethanamine
CID 22174337

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonylsulfanylethanamine?
The IUPAC name of N-methylsulfonylsulfanylethanamine (CID 87551065) is N-methylsulfonylsulfanylethanamine.
What is the SMILES notation for N-methylsulfonylsulfanylethanamine?
The canonical SMILES for N-methylsulfonylsulfanylethanamine is CCNSS(C)(=O)=O.
What is the InChIKey of N-methylsulfonylsulfanylethanamine?
The InChIKey is KIWJLQWLNQNNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2S2/c1-3-4-7-8(2,5)6/h4H,3H2,1-2H3.
What are the key properties of N-methylsulfonylsulfanylethanamine?
N-methylsulfonylsulfanylethanamine has a molecular weight of 155.24 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonylsulfanylethanamine is sourced from PubChem (CID 87551065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).