5,5-dimethyl-3-octylthian-3-ol

C15H30OS — CID 79946454

IUPAC5,5-dimethyl-3-octylthian-3-ol
SMILESCCCCCCCCC1(O)CSCC(C)(C)C1
InChIInChI=1S/C15H30OS/c1-4-5-6-7-8-9-10-15(16)11-14(2,3)12-17-13-15/h16H,4-13H2,1-3H3
InChIKeyKNNJLWDPOQOHLP-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.63
Rot. Bonds7

About 5,5-dimethyl-3-octylthian-3-ol

5,5-dimethyl-3-octylthian-3-ol (PubChem CID 79946454) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 5,5-dimethyl-3-octylthian-3-ol.

Molecular Properties

Compound Name5,5-dimethyl-3-octylthian-3-ol
PubChem CID79946454
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name5,5-dimethyl-3-octylthian-3-ol
SMILESCCCCCCCCC1(O)CSCC(C)(C)C1
InChIInChI=1S/C15H30OS/c1-4-5-6-7-8-9-10-15(16)11-14(2,3)12-17-13-15/h16H,4-13H2,1-3H3
InChIKeyKNNJLWDPOQOHLP-UHFFFAOYSA-N
XLogP4.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 54.63
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 5,5-dimethyl-3-octylthian-3-ol?
The IUPAC name of 5,5-dimethyl-3-octylthian-3-ol (CID 79946454) is 5,5-dimethyl-3-octylthian-3-ol.
What is the SMILES notation for 5,5-dimethyl-3-octylthian-3-ol?
The canonical SMILES for 5,5-dimethyl-3-octylthian-3-ol is CCCCCCCCC1(O)CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-octylthian-3-ol?
The InChIKey is KNNJLWDPOQOHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-4-5-6-7-8-9-10-15(16)11-14(2,3)12-17-13-15/h16H,4-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-octylthian-3-ol?
5,5-dimethyl-3-octylthian-3-ol has a molecular weight of 258.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-octylthian-3-ol is sourced from PubChem (CID 79946454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).