O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate

C9H16OS3 — CID 139715938

IUPACO-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=S)OCCSCCSC
InChIInChI=1S/C9H16OS3/c1-8(2)9(11)10-4-5-13-7-6-12-3/h1,4-7H2,2-3H3
InChIKeyOGQVIJVKVZXLMX-UHFFFAOYSA-N
MW236.43 g/mol
LogP3.00
Rot. Bonds7

About O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate

O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate (PubChem CID 139715938) has the molecular formula C9H16OS3 and a molecular weight of 236.43 g/mol. Its IUPAC name is O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameO-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate
PubChem CID139715938
Molecular FormulaC9H16OS3
Molecular Weight236.43 g/mol
Exact Mass236.04
IUPAC NameO-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=S)OCCSCCSC
InChIInChI=1S/C9H16OS3/c1-8(2)9(11)10-4-5-13-7-6-12-3/h1,4-7H2,2-3H3
InChIKeyOGQVIJVKVZXLMX-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 91692887
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3-Methylidene-1,5-oxathiocane-2-thione
CID 57730993
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
O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate
CID 139619671
O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate
CID 140551275
O-[2-[2-(2-methylprop-2-enethioyloxy)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 159806739
1-[(Z)-2-butylsulfanyl-3-methoxyprop-1-enyl]sulfanylbutane
CID 101851410
15-Methylidene-1,13-dioxa-4,7,10-trithiacyclohexadecane
CID 101902029

Frequently Asked Questions

What is the IUPAC name of O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate?
The IUPAC name of O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate (CID 139715938) is O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate is C=C(C)C(=S)OCCSCCSC.
What is the InChIKey of O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate?
The InChIKey is OGQVIJVKVZXLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS3/c1-8(2)9(11)10-4-5-13-7-6-12-3/h1,4-7H2,2-3H3.
What are the key properties of O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate?
O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate has a molecular weight of 236.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 139715938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).