(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine

C8H16ClNO2S — CID 81430560

IUPAC(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
SMILESCC(CS(C)(=O)=O)NC/C=C/CCl
InChIInChI=1S/C8H16ClNO2S/c1-8(7-13(2,11)12)10-6-4-3-5-9/h3-4,8,10H,5-7H2,1-2H3/b4-3+
InChIKeyRDPZRKMEBFLQGO-ONEGZZNKSA-N
MW225.74 g/mol
LogP0.80
Rot. Bonds6

About (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine

(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine (PubChem CID 81430560) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
PubChem CID81430560
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
SMILESCC(CS(C)(=O)=O)NC/C=C/CCl
InChIInChI=1S/C8H16ClNO2S/c1-8(7-13(2,11)12)10-6-4-3-5-9/h3-4,8,10H,5-7H2,1-2H3/b4-3+
InChIKeyRDPZRKMEBFLQGO-ONEGZZNKSA-N
XLogP0.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroprop-2-enyl)-1-methylsulfonylpropan-2-amine
CID 64629597
1-methylsulfonyl-N-prop-2-enylpropan-2-amine
CID 64629897
N-(3-chloroprop-2-enyl)-N-methyl-1-methylsulfonylpropan-2-amine
CID 71931613
N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine
CID 75361676
2,3-dichloro-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
CID 79168127
(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine
CID 81429265
N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 81429289
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 81429423
(E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine
CID 81429929
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine
CID 81430413
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-3-amine
CID 81430558
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
CID 81430968

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine (CID 81430560) is (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine is CC(CS(C)(=O)=O)NC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine?
The InChIKey is RDPZRKMEBFLQGO-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-8(7-13(2,11)12)10-6-4-3-5-9/h3-4,8,10H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine?
(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine has a molecular weight of 225.74 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 81430560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).