3-(2-bromoprop-2-enylsulfanyl)butan-1-amine

C7H14BrNS — CID 66229070

IUPAC3-(2-bromoprop-2-enylsulfanyl)butan-1-amine
SMILESC=C(Br)CSC(C)CCN
InChIInChI=1S/C7H14BrNS/c1-6(8)5-10-7(2)3-4-9/h7H,1,3-5,9H2,2H3
InChIKeyYDKVRVVDBQGIFK-UHFFFAOYSA-N
MW224.17 g/mol
LogP2.37
Rot. Bonds5

About 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine

3-(2-bromoprop-2-enylsulfanyl)butan-1-amine (PubChem CID 66229070) has the molecular formula C7H14BrNS and a molecular weight of 224.17 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylsulfanyl)butan-1-amine
PubChem CID66229070
Molecular FormulaC7H14BrNS
Molecular Weight224.17 g/mol
Exact Mass223.00
IUPAC Name3-(2-bromoprop-2-enylsulfanyl)butan-1-amine
SMILESC=C(Br)CSC(C)CCN
InChIInChI=1S/C7H14BrNS/c1-6(8)5-10-7(2)3-4-9/h7H,1,3-5,9H2,2H3
InChIKeyYDKVRVVDBQGIFK-UHFFFAOYSA-N
XLogP2.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine?
The IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine (CID 66229070) is 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine is C=C(Br)CSC(C)CCN.
What is the InChIKey of 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine?
The InChIKey is YDKVRVVDBQGIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNS/c1-6(8)5-10-7(2)3-4-9/h7H,1,3-5,9H2,2H3.
What are the key properties of 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine?
3-(2-bromoprop-2-enylsulfanyl)butan-1-amine has a molecular weight of 224.17 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylsulfanyl)butan-1-amine is sourced from PubChem (CID 66229070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).