2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol

C9H17F3OS — CID 116627283

IUPAC2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol
SMILESCC(C)C(O)CCCCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(2)8(13)5-3-4-6-14-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyZMMCUKLUIHUGBB-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.43
Rot. Bonds6

About 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol

2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol (PubChem CID 116627283) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol.

Molecular Properties

Compound Name2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol
PubChem CID116627283
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol
SMILESCC(C)C(O)CCCCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(2)8(13)5-3-4-6-14-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyZMMCUKLUIHUGBB-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol?
The IUPAC name of 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol (CID 116627283) is 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol.
What is the SMILES notation for 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol?
The canonical SMILES for 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol is CC(C)C(O)CCCCSC(F)(F)F.
What is the InChIKey of 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol?
The InChIKey is ZMMCUKLUIHUGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-7(2)8(13)5-3-4-6-14-9(10,11)12/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol?
2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol has a molecular weight of 230.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-ol is sourced from PubChem (CID 116627283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).