N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine

C8H16ClNS — CID 107899958

IUPACN-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC/C=C/Cl
InChIInChI=1S/C8H16ClNS/c1-8(7-11-2)6-10-5-3-4-9/h3-4,8,10H,5-7H2,1-2H3/b4-3+
InChIKeyFOZUZIVFLCJGQF-ONEGZZNKSA-N
MW193.74 g/mol
LogP2.33
Rot. Bonds6

About N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine

N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 107899958) has the molecular formula C8H16ClNS and a molecular weight of 193.74 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
PubChem CID107899958
Molecular FormulaC8H16ClNS
Molecular Weight193.74 g/mol
Exact Mass193.07
IUPAC NameN-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC/C=C/Cl
InChIInChI=1S/C8H16ClNS/c1-8(7-11-2)6-10-5-3-4-9/h3-4,8,10H,5-7H2,1-2H3/b4-3+
InChIKeyFOZUZIVFLCJGQF-ONEGZZNKSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.74
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
CID 89201405
1-methylsulfanylbutane;N-prop-2-enylpropan-1-amine
CID 141979838
(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
2-(2-methylpropylsulfanyl)-N-prop-2-enylpropan-1-amine
CID 62577354
N-[2-(2-methylpropylsulfanyl)ethyl]prop-2-en-1-amine
CID 62578848
2-Chloro-N-[2-methyl-3-(methylsulfanyl)propyl]prop-2-en-1-amine
CID 63964949
2-methyl-3-methylsulfanyl-N-prop-2-enylpropan-1-amine
CID 63965833
N-(2,3-dichloroprop-2-enyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 79168325
(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 81430699
(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 81430700
N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 81430847
(E)-3-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]prop-2-en-1-amine
CID 105817350

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine (CID 107899958) is N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine is CSCC(C)CNC/C=C/Cl.
What is the InChIKey of N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is FOZUZIVFLCJGQF-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H16ClNS/c1-8(7-11-2)6-10-5-3-4-9/h3-4,8,10H,5-7H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine?
N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 193.74 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 107899958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).