3,6,6-trimethyl-8-propylsulfanyloctan-3-ol

C14H30OS — CID 123587171

IUPAC3,6,6-trimethyl-8-propylsulfanyloctan-3-ol
SMILESCCCSCCC(C)(C)CCC(C)(O)CC
InChIInChI=1S/C14H30OS/c1-6-11-16-12-10-13(3,4)8-9-14(5,15)7-2/h15H,6-12H2,1-5H3
InChIKeyZSYXBPWEUPYJEZ-UHFFFAOYSA-N
MW246.46 g/mol
LogP4.49
Rot. Bonds9

About 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol

3,6,6-trimethyl-8-propylsulfanyloctan-3-ol (PubChem CID 123587171) has the molecular formula C14H30OS and a molecular weight of 246.46 g/mol. Its IUPAC name is 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol.

Molecular Properties

Compound Name3,6,6-trimethyl-8-propylsulfanyloctan-3-ol
PubChem CID123587171
Molecular FormulaC14H30OS
Molecular Weight246.46 g/mol
Exact Mass246.20
IUPAC Name3,6,6-trimethyl-8-propylsulfanyloctan-3-ol
SMILESCCCSCCC(C)(C)CCC(C)(O)CC
InChIInChI=1S/C14H30OS/c1-6-11-16-12-10-13(3,4)8-9-14(5,15)7-2/h15H,6-12H2,1-5H3
InChIKeyZSYXBPWEUPYJEZ-UHFFFAOYSA-N
XLogP4.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 54.49
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 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol?
The IUPAC name of 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol (CID 123587171) is 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol.
What is the SMILES notation for 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol?
The canonical SMILES for 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol is CCCSCCC(C)(C)CCC(C)(O)CC.
What is the InChIKey of 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol?
The InChIKey is ZSYXBPWEUPYJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30OS/c1-6-11-16-12-10-13(3,4)8-9-14(5,15)7-2/h15H,6-12H2,1-5H3.
What are the key properties of 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol?
3,6,6-trimethyl-8-propylsulfanyloctan-3-ol has a molecular weight of 246.46 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-8-propylsulfanyloctan-3-ol is sourced from PubChem (CID 123587171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).