S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate

C14H22O2S5 — CID 20768441

IUPACS-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate
SMILESC=CC(=O)SCC(CSCC(CSC(=O)C=C)SC)SC
InChIInChI=1S/C14H22O2S5/c1-5-13(15)20-9-11(17-3)7-19-8-12(18-4)10-21-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyOTXUMVNSQKXHBJ-UHFFFAOYSA-N
MW382.66 g/mol
LogP4.07
Rot. Bonds12

About S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate

S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate (PubChem CID 20768441) has the molecular formula C14H22O2S5 and a molecular weight of 382.66 g/mol. Its IUPAC name is S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate
PubChem CID20768441
Molecular FormulaC14H22O2S5
Molecular Weight382.66 g/mol
Exact Mass382.02
IUPAC NameS-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate
SMILESC=CC(=O)SCC(CSCC(CSC(=O)C=C)SC)SC
InChIInChI=1S/C14H22O2S5/c1-5-13(15)20-9-11(17-3)7-19-8-12(18-4)10-21-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyOTXUMVNSQKXHBJ-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Bis(2-acryloylthio ethyl) sulfide
CID 11065256
S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 11452617
S-[2-(Ethylsulfanyl)ethyl] prop-2-enethioate
CID 14848354
S-butyl prop-2-enethioate
CID 15387859
S-propyl prop-2-enethioate
CID 18405864
S-[1-(1-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate
CID 18760657
S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate
CID 19761587
S-(2-prop-2-enoylsulfanylethyl) prop-2-enethioate
CID 20093710
S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
CID 20768425
S-[3-[2,3-bis(prop-2-enoylsulfanyl)propylsulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
CID 20768426
S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate
CID 20768432
S-[1-(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)sulfanyl-3-sulfanylpropan-2-yl] prop-2-enethioate
CID 20768433

Frequently Asked Questions

What is the IUPAC name of S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate?
The IUPAC name of S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate (CID 20768441) is S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate.
What is the SMILES notation for S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate?
The canonical SMILES for S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate is C=CC(=O)SCC(CSCC(CSC(=O)C=C)SC)SC.
What is the InChIKey of S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate?
The InChIKey is OTXUMVNSQKXHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S5/c1-5-13(15)20-9-11(17-3)7-19-8-12(18-4)10-21-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate?
S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate has a molecular weight of 382.66 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate is sourced from PubChem (CID 20768441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).