2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol

C9H18OS2 — CID 18363960

IUPAC2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol
SMILESCC(C)(O)CC1(C)SCCCS1
InChIInChI=1S/C9H18OS2/c1-8(2,10)7-9(3)11-5-4-6-12-9/h10H,4-7H2,1-3H3
InChIKeyXBEJFYQJQOUEGF-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.73
Rot. Bonds2

About 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol

2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol (PubChem CID 18363960) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol
PubChem CID18363960
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol
SMILESCC(C)(O)CC1(C)SCCCS1
InChIInChI=1S/C9H18OS2/c1-8(2,10)7-9(3)11-5-4-6-12-9/h10H,4-7H2,1-3H3
InChIKeyXBEJFYQJQOUEGF-UHFFFAOYSA-N
XLogP2.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol 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 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol?
The IUPAC name of 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol (CID 18363960) is 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol.
What is the SMILES notation for 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol?
The canonical SMILES for 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol is CC(C)(O)CC1(C)SCCCS1.
What is the InChIKey of 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol?
The InChIKey is XBEJFYQJQOUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-8(2,10)7-9(3)11-5-4-6-12-9/h10H,4-7H2,1-3H3.
What are the key properties of 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol?
2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol has a molecular weight of 206.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol is sourced from PubChem (CID 18363960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).