1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine

C13H18BrNS — CID 64663802

IUPAC1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
SMILESC=C(Br)CSc1cccc(C(C)NCC)c1
InChIInChI=1S/C13H18BrNS/c1-4-15-11(3)12-6-5-7-13(8-12)16-9-10(2)14/h5-8,11,15H,2,4,9H2,1,3H3
InChIKeyWITWZLOVSTZIGN-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.36
Rot. Bonds6

About 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine

1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine (PubChem CID 64663802) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
PubChem CID64663802
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
SMILESC=C(Br)CSc1cccc(C(C)NCC)c1
InChIInChI=1S/C13H18BrNS/c1-4-15-11(3)12-6-5-7-13(8-12)16-9-10(2)14/h5-8,11,15H,2,4,9H2,1,3H3
InChIKeyWITWZLOVSTZIGN-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
6-[3-[1-(ethylamino)ethyl]phenyl]sulfanylhexan-1-ol
CID 107707219
5-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpentan-1-ol
CID 64665070
N-cyclopropyl-N-ethyl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanylacetamide
CID 64663797
N-cyclopropyl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylacetamide
CID 64665708
N-ethyl-1-[3-(2-piperidin-1-ylethylsulfanyl)phenyl]ethanamine
CID 64666998
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol
CID 66038314
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
CID 64663796
N-ethyl-1-[3-(2-pyridin-3-ylethylsulfanyl)phenyl]ethanamine
CID 64664651
N-ethyl-1-[3-[(1-methylimidazol-2-yl)methylsulfanyl]phenyl]ethanamine
CID 64664020
N-ethyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64665076

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine (CID 64663802) is 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine is C=C(Br)CSc1cccc(C(C)NCC)c1.
What is the InChIKey of 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine?
The InChIKey is WITWZLOVSTZIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-4-15-11(3)12-6-5-7-13(8-12)16-9-10(2)14/h5-8,11,15H,2,4,9H2,1,3H3.
What are the key properties of 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine?
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine has a molecular weight of 300.27 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 64663802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).