S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate

C12H18O2S3 — CID 54127542

IUPACS-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate
SMILESC=CC(=O)SCC1CCC(CSC(=O)CC)S1
InChIInChI=1S/C12H18O2S3/c1-3-11(13)15-7-9-5-6-10(17-9)8-16-12(14)4-2/h3,9-10H,1,4-8H2,2H3
InChIKeyNSAUHCLAJWBCJM-UHFFFAOYSA-N
MW290.47 g/mol
LogP3.37
Rot. Bonds6

About S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate

S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate (PubChem CID 54127542) has the molecular formula C12H18O2S3 and a molecular weight of 290.47 g/mol. Its IUPAC name is S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate.

Molecular Properties

Compound NameS-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate
PubChem CID54127542
Molecular FormulaC12H18O2S3
Molecular Weight290.47 g/mol
Exact Mass290.05
IUPAC NameS-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate
SMILESC=CC(=O)SCC1CCC(CSC(=O)CC)S1
InChIInChI=1S/C12H18O2S3/c1-3-11(13)15-7-9-5-6-10(17-9)8-16-12(14)4-2/h3,9-10H,1,4-8H2,2H3
InChIKeyNSAUHCLAJWBCJM-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate
CID 22899089
ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate
CID 59096091
S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
CID 163685934
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-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 87796082
S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602089
S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22670216
S-[[2-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602022
S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
S-hexyl prop-2-enethioate
CID 57039086
S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate
CID 22670114
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

Frequently Asked Questions

What is the IUPAC name of S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate?
The IUPAC name of S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate (CID 54127542) is S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate.
What is the SMILES notation for S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate?
The canonical SMILES for S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate is C=CC(=O)SCC1CCC(CSC(=O)CC)S1.
What is the InChIKey of S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate?
The InChIKey is NSAUHCLAJWBCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S3/c1-3-11(13)15-7-9-5-6-10(17-9)8-16-12(14)4-2/h3,9-10H,1,4-8H2,2H3.
What are the key properties of S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate?
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate has a molecular weight of 290.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate is sourced from PubChem (CID 54127542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).