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

C17H16OS3 — CID 22670114

IUPACS-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(c2cccc3ccccc23)S1
InChIInChI=1S/C17H16OS3/c1-2-16(18)19-10-13-11-20-17(21-13)15-9-5-7-12-6-3-4-8-14(12)15/h2-9,13,17H,1,10-11H2
InChIKeyRQZUIFCHNZCBTK-UHFFFAOYSA-N
MW332.52 g/mol
LogP5.13
Rot. Bonds4

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

S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate (PubChem CID 22670114) has the molecular formula C17H16OS3 and a molecular weight of 332.52 g/mol. Its IUPAC name is S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate
PubChem CID22670114
Molecular FormulaC17H16OS3
Molecular Weight332.52 g/mol
Exact Mass332.04
IUPAC NameS-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(c2cccc3ccccc23)S1
InChIInChI=1S/C17H16OS3/c1-2-16(18)19-10-13-11-20-17(21-13)15-9-5-7-12-6-3-4-8-14(12)15/h2-9,13,17H,1,10-11H2
InChIKeyRQZUIFCHNZCBTK-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.52
LogP ≤ 55.13
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] prop-2-enethioate?
The IUPAC name of S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate (CID 22670114) is S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate.
What is the SMILES notation for S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate?
The canonical SMILES for S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(c2cccc3ccccc23)S1.
What is the InChIKey of S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate?
The InChIKey is RQZUIFCHNZCBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS3/c1-2-16(18)19-10-13-11-20-17(21-13)15-9-5-7-12-6-3-4-8-14(12)15/h2-9,13,17H,1,10-11H2.
What are the key properties of S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate?
S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate has a molecular weight of 332.52 g/mol, XLogP of 5.13, 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] prop-2-enethioate is sourced from PubChem (CID 22670114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).