S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate

C10H16OS4 — CID 22670176

IUPACS-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate
SMILESC=CC(=O)SCSCCCC1CSCS1
InChIInChI=1S/C10H16OS4/c1-2-10(11)15-7-12-5-3-4-9-6-13-8-14-9/h2,9H,1,3-8H2
InChIKeyIDEDAMGIXCVPLJ-UHFFFAOYSA-N
MW280.50 g/mol
LogP3.71
Rot. Bonds7

About S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate

S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate (PubChem CID 22670176) has the molecular formula C10H16OS4 and a molecular weight of 280.50 g/mol. Its IUPAC name is S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate
PubChem CID22670176
Molecular FormulaC10H16OS4
Molecular Weight280.50 g/mol
Exact Mass280.01
IUPAC NameS-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate
SMILESC=CC(=O)SCSCCCC1CSCS1
InChIInChI=1S/C10H16OS4/c1-2-10(11)15-7-12-5-3-4-9-6-13-8-14-9/h2,9H,1,3-8H2
InChIKeyIDEDAMGIXCVPLJ-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
4-pentyl-1,3-dithiolane
CID 174302072
S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate
CID 22670182
S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 22670092
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate
CID 22899089
S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
CID 170271417
S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate
CID 87738038
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-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602245
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate
CID 54127542
2-(1,4-dithian-2-ylmethylsulfanyl)ethyl prop-2-enoate
CID 154311936

Frequently Asked Questions

What is the IUPAC name of S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate?
The IUPAC name of S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate (CID 22670176) is S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate.
What is the SMILES notation for S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate?
The canonical SMILES for S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate is C=CC(=O)SCSCCCC1CSCS1.
What is the InChIKey of S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate?
The InChIKey is IDEDAMGIXCVPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS4/c1-2-10(11)15-7-12-5-3-4-9-6-13-8-14-9/h2,9H,1,3-8H2.
What are the key properties of S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate?
S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate has a molecular weight of 280.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate is sourced from PubChem (CID 22670176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).