N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine

C9H17Cl2NS — CID 104874897

IUPACN-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCC(Cl)=CCl
InChIInChI=1S/C9H17Cl2NS/c1-3-13-5-4-8(2)12-7-9(11)6-10/h6,8,12H,3-5,7H2,1-2H3
InChIKeyUTIWJVFEUCRLCF-UHFFFAOYSA-N
MW242.21 g/mol
LogP3.43
Rot. Bonds7

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

N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine (PubChem CID 104874897) has the molecular formula C9H17Cl2NS and a molecular weight of 242.21 g/mol. Its IUPAC name is N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine
PubChem CID104874897
Molecular FormulaC9H17Cl2NS
Molecular Weight242.21 g/mol
Exact Mass241.05
IUPAC NameN-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCC(Cl)=CCl
InChIInChI=1S/C9H17Cl2NS/c1-3-13-5-4-8(2)12-7-9(11)6-10/h6,8,12H,3-5,7H2,1-2H3
InChIKeyUTIWJVFEUCRLCF-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 53.43
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

2,3-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
N-(2-chloroprop-2-enyl)-2-methylthiolan-3-amine
CID 102672874
N-[(E)-2,3-dichloroprop-2-enyl]thiolan-3-amine
CID 103062967
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
N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine
CID 104866017
N-(2,3-dichloroprop-2-enyl)-4-methylsulfinylbutan-2-amine
CID 104866906
N-(2,3-dichloroprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 104866986

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine (CID 104874897) is N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NCC(Cl)=CCl.
What is the InChIKey of N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine?
The InChIKey is UTIWJVFEUCRLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2NS/c1-3-13-5-4-8(2)12-7-9(11)6-10/h6,8,12H,3-5,7H2,1-2H3.
What are the key properties of N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine?
N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine has a molecular weight of 242.21 g/mol, XLogP of 3.43, 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-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 104874897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).