2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine

C5H9Cl2NS — CID 58684760

IUPAC2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine
SMILESNCCSCC=C(Cl)Cl
InChIInChI=1S/C5H9Cl2NS/c6-5(7)1-3-9-4-2-8/h1H,2-4,8H2
InChIKeyVCWLWQXLYIDKCP-UHFFFAOYSA-N
MW186.11 g/mol
LogP2.00
Rot. Bonds4

About 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine

2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine (PubChem CID 58684760) has the molecular formula C5H9Cl2NS and a molecular weight of 186.11 g/mol. Its IUPAC name is 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine
PubChem CID58684760
Molecular FormulaC5H9Cl2NS
Molecular Weight186.11 g/mol
Exact Mass184.98
IUPAC Name2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine
SMILESNCCSCC=C(Cl)Cl
InChIInChI=1S/C5H9Cl2NS/c6-5(7)1-3-9-4-2-8/h1H,2-4,8H2
InChIKeyVCWLWQXLYIDKCP-UHFFFAOYSA-N
XLogP2.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.11
LogP ≤ 52.00
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-(2-Chloroprop-2-enylsulfanyl)ethanamine
CID 24702605
2-(3,3-Dichloroprop-2-enylsulfinyl)ethanamine
CID 58684273
3-(3,3-Dichloroprop-2-enylsulfanyl)propan-1-amine
CID 58684274
3-(2-Chloroprop-2-enylsulfanyl)propan-1-amine
CID 58684444
2-[(Z)-2,3-dichloroprop-2-enyl]sulfanylethanamine
CID 58684534
2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine
CID 58684578
3-(3,3-Dichloroprop-2-enylsulfinyl)propan-1-amine
CID 58685125
2-(2,3-Dichloroprop-2-enylsulfanyl)ethanamine
CID 72391149
2-(3-Chlorobut-2-enylsulfanyl)ethanamine
CID 72391169
3-(1,2,2-Trichloroethenylsulfanyl)propan-1-amine
CID 174177159
2-(2-Chloroprop-2-enylsulfanyl)propan-1-amine
CID 66242695

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine?
The IUPAC name of 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine (CID 58684760) is 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine.
What is the SMILES notation for 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine?
The canonical SMILES for 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine is NCCSCC=C(Cl)Cl.
What is the InChIKey of 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine?
The InChIKey is VCWLWQXLYIDKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2NS/c6-5(7)1-3-9-4-2-8/h1H,2-4,8H2.
What are the key properties of 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine?
2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine has a molecular weight of 186.11 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dichloroprop-2-enylsulfanyl)ethanamine is sourced from PubChem (CID 58684760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).