2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine

C13H17Cl2NS — CID 103068640

IUPAC2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NS/c1-9(2)16-7-10(3)8-17-11-4-5-12(14)13(15)6-11/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeySCMLUMBLDUEOJM-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.64
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine

2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine (PubChem CID 103068640) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine
PubChem CID103068640
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC Name2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NS/c1-9(2)16-7-10(3)8-17-11-4-5-12(14)13(15)6-11/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeySCMLUMBLDUEOJM-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethanamine, 2-((4-chlorophenyl)thio)-N,N-diethyl-, hydrochloride (1:1)
CID 26170
N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride
CID 45261796
(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 171356173
2-(4-Chlorophenylthio)-methyldiethylamine hydrochloride
CID 129664625
N-(2-((p-Chlorophenyl)thio)ethyl)-N',N'-diethyl-1,3-propanediamine
CID 3030832
N-(2-((p-Chlorophenyl)thio)ethyl)-N',N'-dimethyl-1,3-propanediamine
CID 3030833
2-(3,4-dichlorophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 65508743
N-[2-(3,4-dichlorophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 65508934
2-(3,4-Dichlorophenyl)sulfanyl-1,1,1-trifluoropentan-3-amine
CID 65516053
3-(3,4-Dichlorophenyl)sulfanyl-4,4,4-trifluorobutan-2-amine
CID 65516649
1-(4-chlorophenyl)sulfanyl-5,5,5-trifluoro-N-propylpentan-2-amine
CID 66143215
1-(4-chlorophenyl)sulfanyl-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 66144374

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine (CID 103068640) is 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine is C=C(CNC(C)C)CSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is SCMLUMBLDUEOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c1-9(2)16-7-10(3)8-17-11-4-5-12(14)13(15)6-11/h4-6,9,16H,3,7-8H2,1-2H3.
What are the key properties of 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine?
2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 290.26 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 103068640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).