methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate

C6H8BrNOS — CID 142192612

IUPACmethyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate
SMILES[H]/N=C(\OC)C(=C)SC(=C)Br
InChIInChI=1S/C6H8BrNOS/c1-4(6(8)9-3)10-5(2)7/h8H,1-2H2,3H3/b8-6-
InChIKeyBBQIHWBDTBGXND-VURMDHGXSA-N
MW222.11 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate

methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate (PubChem CID 142192612) has the molecular formula C6H8BrNOS and a molecular weight of 222.11 g/mol. Its IUPAC name is methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate.

Molecular Properties

Compound Namemethyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate
PubChem CID142192612
Molecular FormulaC6H8BrNOS
Molecular Weight222.11 g/mol
Exact Mass220.95
IUPAC Namemethyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate
SMILES[H]/N=C(\OC)C(=C)SC(=C)Br
InChIInChI=1S/C6H8BrNOS/c1-4(6(8)9-3)10-5(2)7/h8H,1-2H2,3H3/b8-6-
InChIKeyBBQIHWBDTBGXND-VURMDHGXSA-N
XLogP2.72
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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methyl (C-methoxycarbonimidoyl)sulfanylmethanimidate
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CID 19391257
methyl 2-propan-2-yloxybut-2-enimidate
CID 123744792
3-iminobutanimidoyl bromide
CID 118688687
(3E)-2-bromo-3-methoxypenta-1,3-diene
CID 147749518
(4-prop-1-en-2-yloxyphenyl) 2-methylprop-2-enimidate
CID 165064391
methyl 3-imino-2-methylidenebutanoate
CID 91520499
methyl (2S)-2-amino-3-methylbutanimidate
CID 134918429
butanimidoyl bromide
CID 151001850
methyl 3-bromopropanimidate;hydrochloride
CID 141462308
methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate
CID 98534930

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate?
The IUPAC name of methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate (CID 142192612) is methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate.
What is the SMILES notation for methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate?
The canonical SMILES for methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate is [H]/N=C(\OC)C(=C)SC(=C)Br.
What is the InChIKey of methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate?
The InChIKey is BBQIHWBDTBGXND-VURMDHGXSA-N. The full InChI is InChI=1S/C6H8BrNOS/c1-4(6(8)9-3)10-5(2)7/h8H,1-2H2,3H3/b8-6-.
What are the key properties of methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate?
methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate has a molecular weight of 222.11 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromoethenylsulfanyl)prop-2-enimidate is sourced from PubChem (CID 142192612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).