N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine

C8H15Cl2NS — CID 104866017

IUPACN-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCC(Cl)=CCl
InChIInChI=1S/C8H15Cl2NS/c1-12-5-3-2-4-11-7-8(10)6-9/h6,11H,2-5,7H2,1H3
InChIKeyHIQDJGRARHQWFP-UHFFFAOYSA-N
MW228.19 g/mol
LogP3.04
Rot. Bonds7

About N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine

N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine (PubChem CID 104866017) has the molecular formula C8H15Cl2NS and a molecular weight of 228.19 g/mol. Its IUPAC name is N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine
PubChem CID104866017
Molecular FormulaC8H15Cl2NS
Molecular Weight228.19 g/mol
Exact Mass227.03
IUPAC NameN-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCC(Cl)=CCl
InChIInChI=1S/C8H15Cl2NS/c1-12-5-3-2-4-11-7-8(10)6-9/h6,11H,2-5,7H2,1H3
InChIKeyHIQDJGRARHQWFP-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 53.04
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

2-Chloro-N-[2-methyl-3-(methylsulfanyl)propyl]prop-2-en-1-amine
CID 63964949
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036
2,3-dichloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 79168224
2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 79168225
N-(2,3-dichloroprop-2-enyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 79168325
(E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
CID 80584471
(E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine
CID 80600797
(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 81430700
2-chloro-N-(3-ethylsulfanylpropyl)prop-2-en-1-amine
CID 104081934
2,3-dichloro-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 104861423
2,3-dichloro-N-(1-methylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 104863140
N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-2-amine
CID 104864152

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine (CID 104866017) is N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine is CSCCCCNCC(Cl)=CCl.
What is the InChIKey of N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine?
The InChIKey is HIQDJGRARHQWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2NS/c1-12-5-3-2-4-11-7-8(10)6-9/h6,11H,2-5,7H2,1H3.
What are the key properties of N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine?
N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine has a molecular weight of 228.19 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 104866017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).