3-hexyl-5,5-dimethylthian-3-ol

C13H26OS — CID 79946453

IUPAC3-hexyl-5,5-dimethylthian-3-ol
SMILESCCCCCCC1(O)CSCC(C)(C)C1
InChIInChI=1S/C13H26OS/c1-4-5-6-7-8-13(14)9-12(2,3)10-15-11-13/h14H,4-11H2,1-3H3
InChIKeyPZJUNMIUMMSKIN-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.85
Rot. Bonds5

About 3-hexyl-5,5-dimethylthian-3-ol

3-hexyl-5,5-dimethylthian-3-ol (PubChem CID 79946453) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-hexyl-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-hexyl-5,5-dimethylthian-3-ol
PubChem CID79946453
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name3-hexyl-5,5-dimethylthian-3-ol
SMILESCCCCCCC1(O)CSCC(C)(C)C1
InChIInChI=1S/C13H26OS/c1-4-5-6-7-8-13(14)9-12(2,3)10-15-11-13/h14H,4-11H2,1-3H3
InChIKeyPZJUNMIUMMSKIN-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5,5-dimethylthian-3-ol?
The IUPAC name of 3-hexyl-5,5-dimethylthian-3-ol (CID 79946453) is 3-hexyl-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-hexyl-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-hexyl-5,5-dimethylthian-3-ol is CCCCCCC1(O)CSCC(C)(C)C1.
What is the InChIKey of 3-hexyl-5,5-dimethylthian-3-ol?
The InChIKey is PZJUNMIUMMSKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-4-5-6-7-8-13(14)9-12(2,3)10-15-11-13/h14H,4-11H2,1-3H3.
What are the key properties of 3-hexyl-5,5-dimethylthian-3-ol?
3-hexyl-5,5-dimethylthian-3-ol has a molecular weight of 230.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).