2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane

C10H19F3S — CID 166781344

IUPAC2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane
SMILESCCSC(CCCC(C)C)C(F)(F)F
InChIInChI=1S/C10H19F3S/c1-4-14-9(10(11,12)13)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyDKCNXMJHIWDJEM-UHFFFAOYSA-N
MW228.32 g/mol
LogP4.50
Rot. Bonds6

About 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane

2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane (PubChem CID 166781344) has the molecular formula C10H19F3S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane.

Molecular Properties

Compound Name2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane
PubChem CID166781344
Molecular FormulaC10H19F3S
Molecular Weight228.32 g/mol
Exact Mass228.12
IUPAC Name2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane
SMILESCCSC(CCCC(C)C)C(F)(F)F
InChIInChI=1S/C10H19F3S/c1-4-14-9(10(11,12)13)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyDKCNXMJHIWDJEM-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methylhexane;1,1,1-trifluoroethane
CID 157031744
1,1,1-trifluoro-N,6-dimethylheptan-2-amine
CID 105029014
1,1,1-trifluoro-7-methyl-2-(trifluoromethyl)octan-3-ol
CID 103312619
N-ethyl-1,1,1-trifluoro-7-methyl-2-(trifluoromethyl)octan-3-amine
CID 103312243
2-methylhexane;propane
CID 143695748
2-methylhexane;dihydrate
CID 155319003
2-methylhexane;hydrochloride
CID 172797630
6-fluoro-2,6-dimethylundecane
CID 155274662
6,6-difluoro-2,10-dimethylundecane
CID 169289858
(2R)-1,1,1-trifluoro-7-methyloctan-2-ol
CID 18396357
mercury;2-methylheptane
CID 175108338
(2R)-2-(18F)fluoro-6-methylheptane
CID 153412043

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane?
The IUPAC name of 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane (CID 166781344) is 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane.
What is the SMILES notation for 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane?
The canonical SMILES for 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane is CCSC(CCCC(C)C)C(F)(F)F.
What is the InChIKey of 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane?
The InChIKey is DKCNXMJHIWDJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3S/c1-4-14-9(10(11,12)13)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane?
2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane has a molecular weight of 228.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane is sourced from PubChem (CID 166781344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).