1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate

C9H12O2S — CID 121316840

IUPAC1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate
SMILESC=CCSC(C=C)OC(=O)C=C
InChIInChI=1S/C9H12O2S/c1-4-7-12-9(6-3)11-8(10)5-2/h4-6,9H,1-3,7H2
InChIKeyJNSPHIMSHUDPMC-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.15
Rot. Bonds6

About 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate

1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate (PubChem CID 121316840) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate
PubChem CID121316840
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate
SMILESC=CCSC(C=C)OC(=O)C=C
InChIInChI=1S/C9H12O2S/c1-4-7-12-9(6-3)11-8(10)5-2/h4-6,9H,1-3,7H2
InChIKeyJNSPHIMSHUDPMC-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
hepta-1,6-dien-3-yl prop-2-enoate
CID 15319642
(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate
CID 147089407
5,5-bis(prop-2-enyl)octa-1,7-dien-4-yl prop-2-enoate
CID 175494694
1-[4-(1-prop-2-enoyloxyethylsulfanyl)butylsulfanyl]ethyl prop-2-enoate
CID 23044367
1-fluoroprop-2-enyl prop-2-enoate
CID 87065178
1-silylprop-2-enyl prop-2-enoate
CID 173000207
2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid
CID 87111379
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
2-prop-2-enylsulfanylethyl prop-2-enoate
CID 14957377
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate?
The IUPAC name of 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate (CID 121316840) is 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate.
What is the SMILES notation for 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate?
The canonical SMILES for 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate is C=CCSC(C=C)OC(=O)C=C.
What is the InChIKey of 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate?
The InChIKey is JNSPHIMSHUDPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-4-7-12-9(6-3)11-8(10)5-2/h4-6,9H,1-3,7H2.
What are the key properties of 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate?
1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate has a molecular weight of 184.26 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate is sourced from PubChem (CID 121316840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).