2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol

C12H25FS — CID 168881137

IUPAC2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol
SMILESCCCC(CC)(CS)CC(F)C(C)C
InChIInChI=1S/C12H25FS/c1-5-7-12(6-2,9-14)8-11(13)10(3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyVMMKJGGSJWACEG-UHFFFAOYSA-N
MW220.40 g/mol
LogP4.50
Rot. Bonds7

About 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol

2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol (PubChem CID 168881137) has the molecular formula C12H25FS and a molecular weight of 220.40 g/mol. Its IUPAC name is 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol.

Molecular Properties

Compound Name2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol
PubChem CID168881137
Molecular FormulaC12H25FS
Molecular Weight220.40 g/mol
Exact Mass220.17
IUPAC Name2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol
SMILESCCCC(CC)(CS)CC(F)C(C)C
InChIInChI=1S/C12H25FS/c1-5-7-12(6-2,9-14)8-11(13)10(3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyVMMKJGGSJWACEG-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 54.50
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-5-methyl-2-propylhexane-1-thiol?
The IUPAC name of 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol (CID 168881137) is 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol.
What is the SMILES notation for 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol?
The canonical SMILES for 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol is CCCC(CC)(CS)CC(F)C(C)C.
What is the InChIKey of 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol?
The InChIKey is VMMKJGGSJWACEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FS/c1-5-7-12(6-2,9-14)8-11(13)10(3)4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol?
2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol has a molecular weight of 220.40 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoro-5-methyl-2-propylhexane-1-thiol is sourced from PubChem (CID 168881137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).