N-(2-methylsulfonylethyl)prop-2-en-1-amine

C6H13NO2S — CID 60712073

IUPACN-(2-methylsulfonylethyl)prop-2-en-1-amine
SMILESC=CCNCCS(C)(=O)=O
InChIInChI=1S/C6H13NO2S/c1-3-4-7-5-6-10(2,8)9/h3,7H,1,4-6H2,2H3
InChIKeyWVNWYKGLRUTBAB-UHFFFAOYSA-N
MW163.24 g/mol
LogP-0.19
Rot. Bonds5

About N-(2-methylsulfonylethyl)prop-2-en-1-amine

N-(2-methylsulfonylethyl)prop-2-en-1-amine (PubChem CID 60712073) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)prop-2-en-1-amine
PubChem CID60712073
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC NameN-(2-methylsulfonylethyl)prop-2-en-1-amine
SMILESC=CCNCCS(C)(=O)=O
InChIInChI=1S/C6H13NO2S/c1-3-4-7-5-6-10(2,8)9/h3,7H,1,4-6H2,2H3
InChIKeyWVNWYKGLRUTBAB-UHFFFAOYSA-N
XLogP-0.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2e)-3-Methanesulfonylprop-2-en-1-amine
CID 15172420
4-Methanesulfonylbut-2-en-1-amine hydrochloride
CID 177798546
2-Allylamino-2-methyl-1-propane sulfonic acid
CID 87587694
3-ethylsulfonyl-N-fluoroprop-2-en-1-amine
CID 57289545
3-(Prop-2-enylamino)propane-1-sulfonic acid
CID 14664775
3-ethenylsulfonyl-N-ethylpropan-1-amine
CID 19883890
4-(Prop-2-enylamino)butane-1-sulfonic acid
CID 20531795
2-ethenylsulfonyl-N-methylethanamine
CID 53660641
3-Ethylsulfonylprop-2-en-1-amine
CID 56620607
3-ethylsulfonyl-N-(3-ethylsulfonylprop-2-enyl)prop-2-en-1-amine
CID 57010544
N-ethyl-3-ethylsulfonylprop-2-en-1-amine
CID 57239555
N-chloro-3-ethylsulfonylprop-2-en-1-amine
CID 57289716

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)prop-2-en-1-amine?
The IUPAC name of N-(2-methylsulfonylethyl)prop-2-en-1-amine (CID 60712073) is N-(2-methylsulfonylethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(2-methylsulfonylethyl)prop-2-en-1-amine?
The canonical SMILES for N-(2-methylsulfonylethyl)prop-2-en-1-amine is C=CCNCCS(C)(=O)=O.
What is the InChIKey of N-(2-methylsulfonylethyl)prop-2-en-1-amine?
The InChIKey is WVNWYKGLRUTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-3-4-7-5-6-10(2,8)9/h3,7H,1,4-6H2,2H3.
What are the key properties of N-(2-methylsulfonylethyl)prop-2-en-1-amine?
N-(2-methylsulfonylethyl)prop-2-en-1-amine has a molecular weight of 163.24 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)prop-2-en-1-amine is sourced from PubChem (CID 60712073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).