5-methyl-5-tridecylthiolan-2-ol

C18H36OS — CID 19833072

IUPAC5-methyl-5-tridecylthiolan-2-ol
SMILESCCCCCCCCCCCCCC1(C)CCC(O)S1
InChIInChI=1S/C18H36OS/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(2)16-14-17(19)20-18/h17,19H,3-16H2,1-2H3
InChIKeyXXSOPSCWJHPSQA-UHFFFAOYSA-N
MW300.55 g/mol
LogP6.29
Rot. Bonds12

About 5-methyl-5-tridecylthiolan-2-ol

5-methyl-5-tridecylthiolan-2-ol (PubChem CID 19833072) has the molecular formula C18H36OS and a molecular weight of 300.55 g/mol. Its IUPAC name is 5-methyl-5-tridecylthiolan-2-ol.

Molecular Properties

Compound Name5-methyl-5-tridecylthiolan-2-ol
PubChem CID19833072
Molecular FormulaC18H36OS
Molecular Weight300.55 g/mol
Exact Mass300.25
IUPAC Name5-methyl-5-tridecylthiolan-2-ol
SMILESCCCCCCCCCCCCCC1(C)CCC(O)S1
InChIInChI=1S/C18H36OS/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(2)16-14-17(19)20-18/h17,19H,3-16H2,1-2H3
InChIKeyXXSOPSCWJHPSQA-UHFFFAOYSA-N
XLogP6.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.55
LogP ≤ 56.29
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-methyl-5-tridecylthiolan-2-ol?
The IUPAC name of 5-methyl-5-tridecylthiolan-2-ol (CID 19833072) is 5-methyl-5-tridecylthiolan-2-ol.
What is the SMILES notation for 5-methyl-5-tridecylthiolan-2-ol?
The canonical SMILES for 5-methyl-5-tridecylthiolan-2-ol is CCCCCCCCCCCCCC1(C)CCC(O)S1.
What is the InChIKey of 5-methyl-5-tridecylthiolan-2-ol?
The InChIKey is XXSOPSCWJHPSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36OS/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(2)16-14-17(19)20-18/h17,19H,3-16H2,1-2H3.
What are the key properties of 5-methyl-5-tridecylthiolan-2-ol?
5-methyl-5-tridecylthiolan-2-ol has a molecular weight of 300.55 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-tridecylthiolan-2-ol is sourced from PubChem (CID 19833072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).