S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate

C19H18OS3 — CID 141027803

IUPACS-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate
SMILESC=CC(=O)SCCCC1=CSC(c2cccc3ccccc23)S1
InChIInChI=1S/C19H18OS3/c1-2-18(20)21-12-6-9-15-13-22-19(23-15)17-11-5-8-14-7-3-4-10-16(14)17/h2-5,7-8,10-11,13,19H,1,6,9,12H2
InChIKeyPMVNNOAGONKFSP-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.39
Rot. Bonds6

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

S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate (PubChem CID 141027803) has the molecular formula C19H18OS3 and a molecular weight of 358.55 g/mol. Its IUPAC name is S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate
PubChem CID141027803
Molecular FormulaC19H18OS3
Molecular Weight358.55 g/mol
Exact Mass358.05
IUPAC NameS-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate
SMILESC=CC(=O)SCCCC1=CSC(c2cccc3ccccc23)S1
InChIInChI=1S/C19H18OS3/c1-2-18(20)21-12-6-9-15-13-22-19(23-15)17-11-5-8-14-7-3-4-10-16(14)17/h2-5,7-8,10-11,13,19H,1,6,9,12H2
InChIKeyPMVNNOAGONKFSP-UHFFFAOYSA-N
XLogP6.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate?
The IUPAC name of S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate (CID 141027803) is S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate.
What is the SMILES notation for S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate?
The canonical SMILES for S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate is C=CC(=O)SCCCC1=CSC(c2cccc3ccccc23)S1.
What is the InChIKey of S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate?
The InChIKey is PMVNNOAGONKFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18OS3/c1-2-18(20)21-12-6-9-15-13-22-19(23-15)17-11-5-8-14-7-3-4-10-16(14)17/h2-5,7-8,10-11,13,19H,1,6,9,12H2.
What are the key properties of S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate?
S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate has a molecular weight of 358.55 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-naphthalen-1-yl-1,3-dithiol-4-yl)propyl] prop-2-enethioate is sourced from PubChem (CID 141027803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).