3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine

C7H13Cl2NS — CID 79173763

IUPAC3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine
SMILESCC(CCN)SCC(Cl)=CCl
InChIInChI=1S/C7H13Cl2NS/c1-6(2-3-10)11-5-7(9)4-8/h4,6H,2-3,5,10H2,1H3
InChIKeySBQYWOPWROOSSS-UHFFFAOYSA-N
MW214.16 g/mol
LogP2.78
Rot. Bonds5

About 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine

3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine (PubChem CID 79173763) has the molecular formula C7H13Cl2NS and a molecular weight of 214.16 g/mol. Its IUPAC name is 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine
PubChem CID79173763
Molecular FormulaC7H13Cl2NS
Molecular Weight214.16 g/mol
Exact Mass213.01
IUPAC Name3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine
SMILESCC(CCN)SCC(Cl)=CCl
InChIInChI=1S/C7H13Cl2NS/c1-6(2-3-10)11-5-7(9)4-8/h4,6H,2-3,5,10H2,1H3
InChIKeySBQYWOPWROOSSS-UHFFFAOYSA-N
XLogP2.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine?
The IUPAC name of 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine (CID 79173763) is 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine is CC(CCN)SCC(Cl)=CCl.
What is the InChIKey of 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine?
The InChIKey is SBQYWOPWROOSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NS/c1-6(2-3-10)11-5-7(9)4-8/h4,6H,2-3,5,10H2,1H3.
What are the key properties of 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine?
3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine has a molecular weight of 214.16 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine is sourced from PubChem (CID 79173763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).