[4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid

C11H18O4S3 — CID 151464645

IUPAC[4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid
SMILESC=C(C)C(=O)C1CSC(CCC)(CS(=O)(=O)O)S1
InChIInChI=1S/C11H18O4S3/c1-4-5-11(7-18(13,14)15)16-6-9(17-11)10(12)8(2)3/h9H,2,4-7H2,1,3H3,(H,13,14,15)
InChIKeyPJEQRTTWDRQYFS-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.36
Rot. Bonds6

About [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid

[4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid (PubChem CID 151464645) has the molecular formula C11H18O4S3 and a molecular weight of 310.46 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid
PubChem CID151464645
Molecular FormulaC11H18O4S3
Molecular Weight310.46 g/mol
Exact Mass310.04
IUPAC Name[4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid
SMILESC=C(C)C(=O)C1CSC(CCC)(CS(=O)(=O)O)S1
InChIInChI=1S/C11H18O4S3/c1-4-5-11(7-18(13,14)15)16-6-9(17-11)10(12)8(2)3/h9H,2,4-7H2,1,3H3,(H,13,14,15)
InChIKeyPJEQRTTWDRQYFS-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid?
The IUPAC name of [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid (CID 151464645) is [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid.
What is the SMILES notation for [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid?
The canonical SMILES for [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid is C=C(C)C(=O)C1CSC(CCC)(CS(=O)(=O)O)S1.
What is the InChIKey of [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid?
The InChIKey is PJEQRTTWDRQYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S3/c1-4-5-11(7-18(13,14)15)16-6-9(17-11)10(12)8(2)3/h9H,2,4-7H2,1,3H3,(H,13,14,15).
What are the key properties of [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid?
[4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid has a molecular weight of 310.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid is sourced from PubChem (CID 151464645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).