O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate

C12H18O2S3 — CID 159806739

IUPACO-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=S)OCCSCCOC(=S)C(=C)C
InChIInChI=1S/C12H18O2S3/c1-9(2)11(15)13-5-7-17-8-6-14-12(16)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyNKMMSGCWFPPGHM-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.56
Rot. Bonds8

About O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate

O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate (PubChem CID 159806739) has the molecular formula C12H18O2S3 and a molecular weight of 290.48 g/mol. Its IUPAC name is O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameO-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
PubChem CID159806739
Molecular FormulaC12H18O2S3
Molecular Weight290.48 g/mol
Exact Mass290.05
IUPAC NameO-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=S)OCCSCCOC(=S)C(=C)C
InChIInChI=1S/C12H18O2S3/c1-9(2)11(15)13-5-7-17-8-6-14-12(16)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyNKMMSGCWFPPGHM-UHFFFAOYSA-N
XLogP3.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-Bis(tert-butylsulfanyl)-3-methoxyprop-1-ene
CID 91692887
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CID 129823620
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CID 102220840
2-(2-Methylprop-2-enoxy)-1,4-dithiane
CID 58165446
2,3-Dimethyl-5-(propoxymethyl)-1,4-dithiine
CID 70470282
O-(2-methylsulfanylethyl) 2-methylprop-2-enethioate
CID 88423293
3-(2-Methylprop-2-enoxy)-1-[3-(2-methylprop-2-enoxy)butylsulfanyl]butane
CID 89601127
O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate
CID 139619671
O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 139715938
O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate
CID 140551275
15-Methylidene-1,13-dioxa-4,7,10-trithiacyclohexadecane
CID 101902029
18-Methylidene-1,16-dioxa-4,7,10,13-tetrathiacyclononadecane
CID 101902030

Frequently Asked Questions

What is the IUPAC name of O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate (CID 159806739) is O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=S)OCCSCCOC(=S)C(=C)C.
What is the InChIKey of O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The InChIKey is NKMMSGCWFPPGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S3/c1-9(2)11(15)13-5-7-17-8-6-14-12(16)10(3)4/h1,3,5-8H2,2,4H3.
What are the key properties of O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate has a molecular weight of 290.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 159806739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).