2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine

C5H10BrNS — CID 58684417

IUPAC2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine
SMILESNCCSC/C=C/Br
InChIInChI=1S/C5H10BrNS/c6-2-1-4-8-5-3-7/h1-2H,3-5,7H2/b2-1+
InChIKeySNFRYJMYOCYEQC-OWOJBTEDSA-N
MW196.11 g/mol
LogP1.59
Rot. Bonds4

About 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine

2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine (PubChem CID 58684417) has the molecular formula C5H10BrNS and a molecular weight of 196.11 g/mol. Its IUPAC name is 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine
PubChem CID58684417
Molecular FormulaC5H10BrNS
Molecular Weight196.11 g/mol
Exact Mass194.97
IUPAC Name2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine
SMILESNCCSC/C=C/Br
InChIInChI=1S/C5H10BrNS/c6-2-1-4-8-5-3-7/h1-2H,3-5,7H2/b2-1+
InChIKeySNFRYJMYOCYEQC-OWOJBTEDSA-N
XLogP1.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 51.59
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-(Prop-2-en-1-ylsulfanyl)ethan-1-amine
CID 20495465
3-Prop-2-enylsulfanylpropan-1-amine
CID 20339959
2-(Prop-2-en-1-ylsulfanyl)ethan-1-amine hydrochloride
CID 47002380
2-[(E)-3-bromoprop-2-enyl]sulfinylethanamine
CID 58684163
2-(2-Bromoprop-2-enylsulfanyl)ethanamine
CID 58684198
2-Prop-2-enylsulfanylpropan-1-amine
CID 58684237
3-(2-Bromoprop-2-enylsulfanyl)propan-1-amine
CID 58685061
3-[(E)-3-bromoprop-2-enyl]sulfinylpropan-1-amine
CID 58685148
2-(3-Bromoprop-2-enylsulfanyl)ethanamine
CID 72391094
2-(2-Bromoprop-2-enylsulfanyl)propan-1-amine
CID 66220078

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine?
The IUPAC name of 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine (CID 58684417) is 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine is NCCSC/C=C/Br.
What is the InChIKey of 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine?
The InChIKey is SNFRYJMYOCYEQC-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H10BrNS/c6-2-1-4-8-5-3-7/h1-2H,3-5,7H2/b2-1+.
What are the key properties of 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine?
2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine has a molecular weight of 196.11 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-bromoprop-2-enyl]sulfanylethanamine is sourced from PubChem (CID 58684417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).