S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate

C12H20OS4 — CID 22670182

IUPACS-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SC(C)CSCCC1CSCS1
InChIInChI=1S/C12H20OS4/c1-9(2)12(13)17-10(3)6-14-5-4-11-7-15-8-16-11/h10-11H,1,4-8H2,2-3H3
InChIKeyZSNFHGBKKOBKOW-UHFFFAOYSA-N
MW308.56 g/mol
LogP4.14
Rot. Bonds7

About S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate

S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate (PubChem CID 22670182) has the molecular formula C12H20OS4 and a molecular weight of 308.56 g/mol. Its IUPAC name is S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate
PubChem CID22670182
Molecular FormulaC12H20OS4
Molecular Weight308.56 g/mol
Exact Mass308.04
IUPAC NameS-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SC(C)CSCCC1CSCS1
InChIInChI=1S/C12H20OS4/c1-9(2)12(13)17-10(3)6-14-5-4-11-7-15-8-16-11/h10-11H,1,4-8H2,2-3H3
InChIKeyZSNFHGBKKOBKOW-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 54.14
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate
CID 22670100
1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol
CID 22670248
S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 22670092
S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate
CID 22602317
S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate
CID 22670176
S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate
CID 142185392
S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
CID 163685934
S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate
CID 23563954
4-pentyl-1,3-dithiolane
CID 174302072
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
1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol
CID 23389559
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate?
The IUPAC name of S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate (CID 22670182) is S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate is C=C(C)C(=O)SC(C)CSCCC1CSCS1.
What is the InChIKey of S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate?
The InChIKey is ZSNFHGBKKOBKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS4/c1-9(2)12(13)17-10(3)6-14-5-4-11-7-15-8-16-11/h10-11H,1,4-8H2,2-3H3.
What are the key properties of S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate?
S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate has a molecular weight of 308.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22670182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).