S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate

C18H18OS3 — CID 22670273

IUPACS-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(c2cccc3ccccc23)S1
InChIInChI=1S/C18H18OS3/c1-12(2)17(19)20-10-14-11-21-18(22-14)16-9-5-7-13-6-3-4-8-15(13)16/h3-9,14,18H,1,10-11H2,2H3
InChIKeyTWOUSEWPZOQVLN-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.52
Rot. Bonds4

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

S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate (PubChem CID 22670273) has the molecular formula C18H18OS3 and a molecular weight of 346.54 g/mol. Its IUPAC name is S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate
PubChem CID22670273
Molecular FormulaC18H18OS3
Molecular Weight346.54 g/mol
Exact Mass346.05
IUPAC NameS-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(c2cccc3ccccc23)S1
InChIInChI=1S/C18H18OS3/c1-12(2)17(19)20-10-14-11-21-18(22-14)16-9-5-7-13-6-3-4-8-15(13)16/h3-9,14,18H,1,10-11H2,2H3
InChIKeyTWOUSEWPZOQVLN-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate (CID 22670273) is S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(c2cccc3ccccc23)S1.
What is the InChIKey of S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate?
The InChIKey is TWOUSEWPZOQVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS3/c1-12(2)17(19)20-10-14-11-21-18(22-14)16-9-5-7-13-6-3-4-8-15(13)16/h3-9,14,18H,1,10-11H2,2H3.
What are the key properties of S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate?
S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate has a molecular weight of 346.54 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22670273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).