N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine

C10H20ClNS — CID 112663719

IUPACN-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)C/C=C/CCl
InChIInChI=1S/C10H20ClNS/c1-4-10(9-13-3)12(2)8-6-5-7-11/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeyUZCCBWKPWBVOBS-AATRIKPKSA-N
MW221.80 g/mol
LogP2.85
Rot. Bonds7

About N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine

N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 112663719) has the molecular formula C10H20ClNS and a molecular weight of 221.80 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID112663719
Molecular FormulaC10H20ClNS
Molecular Weight221.80 g/mol
Exact Mass221.10
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)C/C=C/CCl
InChIInChI=1S/C10H20ClNS/c1-4-10(9-13-3)12(2)8-6-5-7-11/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeyUZCCBWKPWBVOBS-AATRIKPKSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.80
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine (CID 112663719) is N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)C/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is UZCCBWKPWBVOBS-AATRIKPKSA-N. The full InChI is InChI=1S/C10H20ClNS/c1-4-10(9-13-3)12(2)8-6-5-7-11/h5-6,10H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine?
N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 221.80 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 112663719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).