2,5-dimethyldodecane-5-thiol

C14H30S — CID 170847864

IUPAC2,5-dimethyldodecane-5-thiol
SMILESCCCCCCCC(C)(S)CCC(C)C
InChIInChI=1S/C14H30S/c1-5-6-7-8-9-11-14(4,15)12-10-13(2)3/h13,15H,5-12H2,1-4H3
InChIKeyXTUDFICJUQKOIX-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.47
Rot. Bonds9

About 2,5-dimethyldodecane-5-thiol

2,5-dimethyldodecane-5-thiol (PubChem CID 170847864) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 2,5-dimethyldodecane-5-thiol.

Molecular Properties

Compound Name2,5-dimethyldodecane-5-thiol
PubChem CID170847864
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name2,5-dimethyldodecane-5-thiol
SMILESCCCCCCCC(C)(S)CCC(C)C
InChIInChI=1S/C14H30S/c1-5-6-7-8-9-11-14(4,15)12-10-13(2)3/h13,15H,5-12H2,1-4H3
InChIKeyXTUDFICJUQKOIX-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-dimethyldodecane-5-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyldodecane-5-thiol?
The IUPAC name of 2,5-dimethyldodecane-5-thiol (CID 170847864) is 2,5-dimethyldodecane-5-thiol.
What is the SMILES notation for 2,5-dimethyldodecane-5-thiol?
The canonical SMILES for 2,5-dimethyldodecane-5-thiol is CCCCCCCC(C)(S)CCC(C)C.
What is the InChIKey of 2,5-dimethyldodecane-5-thiol?
The InChIKey is XTUDFICJUQKOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-5-6-7-8-9-11-14(4,15)12-10-13(2)3/h13,15H,5-12H2,1-4H3.
What are the key properties of 2,5-dimethyldodecane-5-thiol?
2,5-dimethyldodecane-5-thiol has a molecular weight of 230.46 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyldodecane-5-thiol is sourced from PubChem (CID 170847864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).