2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine

C9H16BrNS — CID 80722924

IUPAC2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCC1(C)CCCS1
InChIInChI=1S/C9H16BrNS/c1-8(10)6-11-7-9(2)4-3-5-12-9/h11H,1,3-7H2,2H3
InChIKeyLFURAFRYDNLSOO-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.77
Rot. Bonds4

About 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine

2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (PubChem CID 80722924) has the molecular formula C9H16BrNS and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
PubChem CID80722924
Molecular FormulaC9H16BrNS
Molecular Weight250.20 g/mol
Exact Mass249.02
IUPAC Name2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCC1(C)CCCS1
InChIInChI=1S/C9H16BrNS/c1-8(10)6-11-7-9(2)4-3-5-12-9/h11H,1,3-7H2,2H3
InChIKeyLFURAFRYDNLSOO-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (CID 80722924) is 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is C=C(Br)CNCC1(C)CCCS1.
What is the InChIKey of 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is LFURAFRYDNLSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNS/c1-8(10)6-11-7-9(2)4-3-5-12-9/h11H,1,3-7H2,2H3.
What are the key properties of 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 250.20 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 80722924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).