cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate

C11H15BrO2S2 — CID 15933127

IUPACcyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate
SMILESCSC(SC)=C(Br)C(=O)OC1C=CCCC1
InChIInChI=1S/C11H15BrO2S2/c1-15-11(16-2)9(12)10(13)14-8-6-4-3-5-7-8/h4,6,8H,3,5,7H2,1-2H3
InChIKeySIEZVZWWJKOQFH-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.93
Rot. Bonds4

About cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate

cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate (PubChem CID 15933127) has the molecular formula C11H15BrO2S2 and a molecular weight of 323.28 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate
PubChem CID15933127
Molecular FormulaC11H15BrO2S2
Molecular Weight323.28 g/mol
Exact Mass321.97
IUPAC Namecyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate
SMILESCSC(SC)=C(Br)C(=O)OC1C=CCCC1
InChIInChI=1S/C11H15BrO2S2/c1-15-11(16-2)9(12)10(13)14-8-6-4-3-5-7-8/h4,6,8H,3,5,7H2,1-2H3
InChIKeySIEZVZWWJKOQFH-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohex-2-en-1-yl acetate;methane
CID 159882311
cyclohex-2-en-1-yl propanoate
CID 10986464
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl hypoiodite
CID 154559496
cyclohex-2-en-1-yl prop-2-ynoate
CID 14249454
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
3-(1-dimethoxyphosphorylethenoxy)cyclohexene
CID 15108739
[(1S)-cyclohex-2-en-1-yl] N-phenylcarbamate
CID 101414086
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
CID 12037792
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate?
The IUPAC name of cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate (CID 15933127) is cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate.
What is the SMILES notation for cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate?
The canonical SMILES for cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate is CSC(SC)=C(Br)C(=O)OC1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate?
The InChIKey is SIEZVZWWJKOQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S2/c1-15-11(16-2)9(12)10(13)14-8-6-4-3-5-7-8/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate?
cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate has a molecular weight of 323.28 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate is sourced from PubChem (CID 15933127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).