2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine

C7H14ClNO2S — CID 61036603

IUPAC2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESC=C(Cl)CNCCCS(C)(=O)=O
InChIInChI=1S/C7H14ClNO2S/c1-7(8)6-9-4-3-5-12(2,10)11/h9H,1,3-6H2,2H3
InChIKeyXZLKOARRIJNEAL-UHFFFAOYSA-N
MW211.71 g/mol
LogP0.76
Rot. Bonds6

About 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine

2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (PubChem CID 61036603) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
PubChem CID61036603
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESC=C(Cl)CNCCCS(C)(=O)=O
InChIInChI=1S/C7H14ClNO2S/c1-7(8)6-9-4-3-5-12(2,10)11/h9H,1,3-6H2,2H3
InChIKeyXZLKOARRIJNEAL-UHFFFAOYSA-N
XLogP0.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (CID 61036603) is 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is C=C(Cl)CNCCCS(C)(=O)=O.
What is the InChIKey of 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The InChIKey is XZLKOARRIJNEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-7(8)6-9-4-3-5-12(2,10)11/h9H,1,3-6H2,2H3.
What are the key properties of 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine has a molecular weight of 211.71 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 61036603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).