S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate

C13H20O2S4 — CID 163685934

IUPACS-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(CSC(=O)CC)CS1
InChIInChI=1S/C13H20O2S4/c1-4-12(14)18-7-10-5-17-11(6-16-10)8-19-13(15)9(2)3/h10-11H,2,4-8H2,1,3H3
InChIKeyJOWOMJGQIGGHSJ-UHFFFAOYSA-N
MW336.57 g/mol
LogP3.71
Rot. Bonds6

About S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate

S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 163685934) has the molecular formula C13H20O2S4 and a molecular weight of 336.57 g/mol. Its IUPAC name is S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
PubChem CID163685934
Molecular FormulaC13H20O2S4
Molecular Weight336.57 g/mol
Exact Mass336.03
IUPAC NameS-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(CSC(=O)CC)CS1
InChIInChI=1S/C13H20O2S4/c1-4-12(14)18-7-10-5-17-11(6-16-10)8-19-13(15)9(2)3/h10-11H,2,4-8H2,1,3H3
InChIKeyJOWOMJGQIGGHSJ-UHFFFAOYSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[[2-[5-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602208
S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602261
S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22929134
S-[[2-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602278
methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate
CID 157209038
S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602081
S-[[2-[[4-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 87796490
S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate
CID 22670273
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate
CID 54127542
S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 22670092
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
CID 90306673
S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate
CID 11715399

Frequently Asked Questions

What is the IUPAC name of S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate (CID 163685934) is S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(CSC(=O)CC)CS1.
What is the InChIKey of S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate?
The InChIKey is JOWOMJGQIGGHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S4/c1-4-12(14)18-7-10-5-17-11(6-16-10)8-19-13(15)9(2)3/h10-11H,2,4-8H2,1,3H3.
What are the key properties of S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate?
S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 336.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 163685934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).