N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine

C8H16ClNO2S — CID 79552355

IUPACN-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESC=C(Cl)CNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H16ClNO2S/c1-7(9)5-10-6-8(2,3)13(4,11)12/h10H,1,5-6H2,2-4H3
InChIKeyDIHQROFLXQKDLZ-UHFFFAOYSA-N
MW225.74 g/mol
LogP1.15
Rot. Bonds5

About N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine

N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79552355) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79552355
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC NameN-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESC=C(Cl)CNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H16ClNO2S/c1-7(9)5-10-6-8(2,3)13(4,11)12/h10H,1,5-6H2,2-4H3
InChIKeyDIHQROFLXQKDLZ-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine (CID 79552355) is N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine is C=C(Cl)CNCC(C)(C)S(C)(=O)=O.
What is the InChIKey of N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is DIHQROFLXQKDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-7(9)5-10-6-8(2,3)13(4,11)12/h10H,1,5-6H2,2-4H3.
What are the key properties of N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine?
N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 225.74 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79552355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).