2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol

C13H27FS — CID 168880918

IUPAC2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol
SMILESCCC(F)CC(CC)(CS)CCC(C)C
InChIInChI=1S/C13H27FS/c1-5-12(14)9-13(6-2,10-15)8-7-11(3)4/h11-12,15H,5-10H2,1-4H3
InChIKeyBXVBAEZRCGJYFP-UHFFFAOYSA-N
MW234.42 g/mol
LogP4.89
Rot. Bonds8

About 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol

2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol (PubChem CID 168880918) has the molecular formula C13H27FS and a molecular weight of 234.42 g/mol. Its IUPAC name is 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol.

Molecular Properties

Compound Name2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol
PubChem CID168880918
Molecular FormulaC13H27FS
Molecular Weight234.42 g/mol
Exact Mass234.18
IUPAC Name2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol
SMILESCCC(F)CC(CC)(CS)CCC(C)C
InChIInChI=1S/C13H27FS/c1-5-12(14)9-13(6-2,10-15)8-7-11(3)4/h11-12,15H,5-10H2,1-4H3
InChIKeyBXVBAEZRCGJYFP-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Butyloctane-1-thiol
CID 22908239
3,7-Dimethyloctane-1-thiol
CID 15661843
2-(4,4-Dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol
CID 3455375
9,9-Dimethyldecane-1-thiol
CID 522495
2,2-Dipropylheptane-1-thiol
CID 20254013
8,8,8-Trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol
CID 58419034
1,8,9,9,9-Pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol
CID 58419084
4-(2-Fluoroethyl)heptane-1-thiol
CID 59655626
8,8,8-Trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol
CID 59721671
1-Fluoro-2,2-bis(fluoromethyl)pentadecane-1-thiol
CID 88218953
9,10,10,10-Tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol
CID 89189088
7,8,8,8-Tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol
CID 89189121

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol?
The IUPAC name of 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol (CID 168880918) is 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol.
What is the SMILES notation for 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol?
The canonical SMILES for 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol is CCC(F)CC(CC)(CS)CCC(C)C.
What is the InChIKey of 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol?
The InChIKey is BXVBAEZRCGJYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FS/c1-5-12(14)9-13(6-2,10-15)8-7-11(3)4/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol?
2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol has a molecular weight of 234.42 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol is sourced from PubChem (CID 168880918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).