1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol

C13H27FOS — CID 139302964

IUPAC1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol
SMILESCCC(C)(F)CCC[C@@H](C)CSCC(C)O
InChIInChI=1S/C13H27FOS/c1-5-13(4,14)8-6-7-11(2)9-16-10-12(3)15/h11-12,15H,5-10H2,1-4H3/t11-,12?,13?/m1/s1
InChIKeyKGHWMLNHXKLFLM-PNESKVBLSA-N
MW250.42 g/mol
LogP4.05
Rot. Bonds9

About 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol

1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol (PubChem CID 139302964) has the molecular formula C13H27FOS and a molecular weight of 250.42 g/mol. Its IUPAC name is 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol
PubChem CID139302964
Molecular FormulaC13H27FOS
Molecular Weight250.42 g/mol
Exact Mass250.18
IUPAC Name1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol
SMILESCCC(C)(F)CCC[C@@H](C)CSCC(C)O
InChIInChI=1S/C13H27FOS/c1-5-13(4,14)8-6-7-11(2)9-16-10-12(3)15/h11-12,15H,5-10H2,1-4H3/t11-,12?,13?/m1/s1
InChIKeyKGHWMLNHXKLFLM-PNESKVBLSA-N
XLogP4.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol 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 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol (CID 139302964) is 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol is CCC(C)(F)CCC[C@@H](C)CSCC(C)O.
What is the InChIKey of 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol?
The InChIKey is KGHWMLNHXKLFLM-PNESKVBLSA-N. The full InChI is InChI=1S/C13H27FOS/c1-5-13(4,14)8-6-7-11(2)9-16-10-12(3)15/h11-12,15H,5-10H2,1-4H3/t11-,12?,13?/m1/s1.
What are the key properties of 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol?
1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol has a molecular weight of 250.42 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-fluoro-2,6-dimethyloctyl]sulfanylpropan-2-ol is sourced from PubChem (CID 139302964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).