3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol

C13H26O2S — CID 111542614

IUPAC3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSCCOC1CCCCCC1
InChIInChI=1S/C13H26O2S/c1-12(10-14)11-16-9-8-15-13-6-4-2-3-5-7-13/h12-14H,2-11H2,1H3
InChIKeyBITNJOPKICZDQA-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.09
Rot. Bonds7

About 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol

3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol (PubChem CID 111542614) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol
PubChem CID111542614
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSCCOC1CCCCCC1
InChIInChI=1S/C13H26O2S/c1-12(10-14)11-16-9-8-15-13-6-4-2-3-5-7-13/h12-14H,2-11H2,1H3
InChIKeyBITNJOPKICZDQA-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-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 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol?
The IUPAC name of 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol (CID 111542614) is 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol?
The canonical SMILES for 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol is CC(CO)CSCCOC1CCCCCC1.
What is the InChIKey of 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol?
The InChIKey is BITNJOPKICZDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-12(10-14)11-16-9-8-15-13-6-4-2-3-5-7-13/h12-14H,2-11H2,1H3.
What are the key properties of 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol?
3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol has a molecular weight of 246.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cycloheptyloxyethylsulfanyl)-2-methylpropan-1-ol is sourced from PubChem (CID 111542614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).