3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol

C11H20OS — CID 12982228

IUPAC3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol
SMILESCC(C#CC(C)(C)C)SCCCO
InChIInChI=1S/C11H20OS/c1-10(13-9-5-8-12)6-7-11(2,3)4/h10,12H,5,8-9H2,1-4H3
InChIKeyLIELSGOWJGMAPS-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.54
Rot. Bonds4

About 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol

3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol (PubChem CID 12982228) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol
PubChem CID12982228
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol
SMILESCC(C#CC(C)(C)C)SCCCO
InChIInChI=1S/C11H20OS/c1-10(13-9-5-8-12)6-7-11(2,3)4/h10,12H,5,8-9H2,1-4H3
InChIKeyLIELSGOWJGMAPS-UHFFFAOYSA-N
XLogP2.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-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-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol?
The IUPAC name of 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol (CID 12982228) is 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol?
The canonical SMILES for 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol is CC(C#CC(C)(C)C)SCCCO.
What is the InChIKey of 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol?
The InChIKey is LIELSGOWJGMAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-10(13-9-5-8-12)6-7-11(2,3)4/h10,12H,5,8-9H2,1-4H3.
What are the key properties of 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol?
3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol has a molecular weight of 200.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylhex-3-yn-2-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 12982228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).