S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate

C14H14OS3 — CID 141027924

IUPACS-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=CSC(C)(c2ccccc2)S1
InChIInChI=1S/C14H14OS3/c1-3-13(15)16-9-12-10-17-14(2,18-12)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3
InChIKeyVXBTYTIZLRIPCD-UHFFFAOYSA-N
MW294.47 g/mol
LogP4.63
Rot. Bonds4

About S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate

S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate (PubChem CID 141027924) has the molecular formula C14H14OS3 and a molecular weight of 294.47 g/mol. Its IUPAC name is S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate
PubChem CID141027924
Molecular FormulaC14H14OS3
Molecular Weight294.47 g/mol
Exact Mass294.02
IUPAC NameS-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=CSC(C)(c2ccccc2)S1
InChIInChI=1S/C14H14OS3/c1-3-13(15)16-9-12-10-17-14(2,18-12)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3
InChIKeyVXBTYTIZLRIPCD-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2,2-diphenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate
CID 141027822
S-[[2-(4-phenylphenyl)-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141027903
S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate
CID 156579788
S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate
CID 174369069
S-phenyl prop-2-enethioate
CID 10940854
S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate
CID 118243761
prop-2-enoyl prop-2-enoate;toluene
CID 159749457
S-(2-ethylphenyl) prop-2-enethioate
CID 175247853
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylimidazolidine-2,4-dione
CID 145280324
4-methyl-N,N,4-triphenylpiperidine-1-carboxamide
CID 21022116
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
N-hydroxy-N-phenylprop-2-enamide
CID 11367183

Frequently Asked Questions

What is the IUPAC name of S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate?
The IUPAC name of S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate (CID 141027924) is S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate.
What is the SMILES notation for S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate?
The canonical SMILES for S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate is C=CC(=O)SCC1=CSC(C)(c2ccccc2)S1.
What is the InChIKey of S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate?
The InChIKey is VXBTYTIZLRIPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS3/c1-3-13(15)16-9-12-10-17-14(2,18-12)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3.
What are the key properties of S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate?
S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate has a molecular weight of 294.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methyl-2-phenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate is sourced from PubChem (CID 141027924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).