3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate

C9H16O2S2 — CID 134896459

IUPAC3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate
SMILESCC(=O)OCCCC1(C)SCCS1
InChIInChI=1S/C9H16O2S2/c1-8(10)11-5-3-4-9(2)12-6-7-13-9/h3-7H2,1-2H3
InChIKeyYQJGIGAEEDXTPT-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.53
Rot. Bonds4

About 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate

3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate (PubChem CID 134896459) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate.

Molecular Properties

Compound Name3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate
PubChem CID134896459
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate
SMILESCC(=O)OCCCC1(C)SCCS1
InChIInChI=1S/C9H16O2S2/c1-8(10)11-5-3-4-9(2)12-6-7-13-9/h3-7H2,1-2H3
InChIKeyYQJGIGAEEDXTPT-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CID 2733977
Pentyl 3-(methylthio)propionate
CID 548370
Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate
CID 576649
2-Acetoxytetrahydrothiophene
CID 12848680
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
Methyl 2-methyl-1,3-dithiolane-2-propanoate
CID 10921676
2-Ethoxycarbonylmethyl-1,3-dithiolane
CID 13302459
2,4-Bis(acetylsulfanyl)butyl acetate
CID 474222
2,3-Bis(acetylsulfanyl)butyl acetate
CID 474226
5-(1,3-Dithian-2-yl)pentyl acetate
CID 11345664
4-(1,3-Dithiolan-2-yl)butyl acetate
CID 11424560
Ethyl 2,2-bis(ethylsulfanyl)pentanoate
CID 12454314

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate?
The IUPAC name of 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate (CID 134896459) is 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate.
What is the SMILES notation for 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate?
The canonical SMILES for 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate is CC(=O)OCCCC1(C)SCCS1.
What is the InChIKey of 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate?
The InChIKey is YQJGIGAEEDXTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-8(10)11-5-3-4-9(2)12-6-7-13-9/h3-7H2,1-2H3.
What are the key properties of 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate?
3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate has a molecular weight of 220.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dithiolan-2-yl)propyl acetate is sourced from PubChem (CID 134896459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).