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

C15H33FS — CID 168880917

IUPACethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol
SMILESCC.CCC(F)CC(CC)(CS)CCC(C)C
InChIInChI=1S/C13H27FS.C2H6/c1-5-12(14)9-13(6-2,10-15)8-7-11(3)4;1-2/h11-12,15H,5-10H2,1-4H3;1-2H3
InChIKeyBLDPCWMCMLHLKA-UHFFFAOYSA-N
MW264.49 g/mol
LogP5.91
Rot. Bonds8

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

ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol (PubChem CID 168880917) has the molecular formula C15H33FS and a molecular weight of 264.49 g/mol. Its IUPAC name is ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol.

Molecular Properties

Compound Nameethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol
PubChem CID168880917
Molecular FormulaC15H33FS
Molecular Weight264.49 g/mol
Exact Mass264.23
IUPAC Nameethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol
SMILESCC.CCC(F)CC(CC)(CS)CCC(C)C
InChIInChI=1S/C13H27FS.C2H6/c1-5-12(14)9-13(6-2,10-15)8-7-11(3)4;1-2/h11-12,15H,5-10H2,1-4H3;1-2H3
InChIKeyBLDPCWMCMLHLKA-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol with MolForge

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

Launch Full Analysis

Related Compounds

4-fluoro-2-(3-methylbutyl)-2-propylhexan-1-amine
CID 168881109
4,4-diethyl-2,7-dimethyloctane
CID 57492571
2-ethyl-4-fluoro-2-propylhexan-1-ol
CID 168880821
2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane
CID 158412329
5-(bromomethyl)-5-ethyl-2-methylnonane
CID 66050233
2,2-diethylbutane-1-thiol
CID 86158265
tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane
CID 167580098
ethane;4-fluoro-2,2-dimethylhexane
CID 166536909
3,6-dimethylheptan-3-amine;ethane
CID 156844908
ethane;1,1,1-trifluoro-4-methylpentane
CID 142517870
(4S)-4-fluoro-2,2-dimethylhexane
CID 134192582
2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol
CID 14219679

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol?
The IUPAC name of ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol (CID 168880917) is ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol.
What is the SMILES notation for ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol?
The canonical SMILES for ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol is CC.CCC(F)CC(CC)(CS)CCC(C)C.
What is the InChIKey of ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol?
The InChIKey is BLDPCWMCMLHLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FS.C2H6/c1-5-12(14)9-13(6-2,10-15)8-7-11(3)4;1-2/h11-12,15H,5-10H2,1-4H3;1-2H3.
What are the key properties of ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol?
ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol has a molecular weight of 264.49 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4-fluoro-2-(3-methylbutyl)hexane-1-thiol is sourced from PubChem (CID 168880917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).