3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol

C13H16OS — CID 71500830

IUPAC3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol
SMILESCC(S)C(C)(O)C#CCc1ccccc1
InChIInChI=1S/C13H16OS/c1-11(15)13(2,14)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14-15H,9H2,1-2H3
InChIKeyIFIPAKWEBLFHMQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.30
Rot. Bonds2

About 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol

3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol (PubChem CID 71500830) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol.

Molecular Properties

Compound Name3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol
PubChem CID71500830
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol
SMILESCC(S)C(C)(O)C#CCc1ccccc1
InChIInChI=1S/C13H16OS/c1-11(15)13(2,14)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14-15H,9H2,1-2H3
InChIKeyIFIPAKWEBLFHMQ-UHFFFAOYSA-N
XLogP2.30
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol?
The IUPAC name of 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol (CID 71500830) is 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol.
What is the SMILES notation for 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol?
The canonical SMILES for 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol is CC(S)C(C)(O)C#CCc1ccccc1.
What is the InChIKey of 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol?
The InChIKey is IFIPAKWEBLFHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-11(15)13(2,14)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14-15H,9H2,1-2H3.
What are the key properties of 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol?
3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol has a molecular weight of 220.34 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol is sourced from PubChem (CID 71500830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).