3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate

C12H22O2S2 — CID 57013553

IUPAC3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate
SMILESCCCC(C)CCOC(=O)CC1SCCS1
InChIInChI=1S/C12H22O2S2/c1-3-4-10(2)5-6-14-11(13)9-12-15-7-8-16-12/h10,12H,3-9H2,1-2H3
InChIKeyFFTAPYSTWKJRNU-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.55
Rot. Bonds7

About 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate

3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate (PubChem CID 57013553) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate.

Molecular Properties

Compound Name3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate
PubChem CID57013553
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate
SMILESCCCC(C)CCOC(=O)CC1SCCS1
InChIInChI=1S/C12H22O2S2/c1-3-4-10(2)5-6-14-11(13)9-12-15-7-8-16-12/h10,12H,3-9H2,1-2H3
InChIKeyFFTAPYSTWKJRNU-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate 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 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate?
The IUPAC name of 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate (CID 57013553) is 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate.
What is the SMILES notation for 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate?
The canonical SMILES for 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate is CCCC(C)CCOC(=O)CC1SCCS1.
What is the InChIKey of 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate?
The InChIKey is FFTAPYSTWKJRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-3-4-10(2)5-6-14-11(13)9-12-15-7-8-16-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate?
3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate has a molecular weight of 262.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexyl 2-(1,3-dithiolan-2-yl)acetate is sourced from PubChem (CID 57013553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).