2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol

C8H13F3S — CID 123994432

IUPAC2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol
SMILESC=C(CC(CC)CS)C(F)(F)F
InChIInChI=1S/C8H13F3S/c1-3-7(5-12)4-6(2)8(9,10)11/h7,12H,2-5H2,1H3
InChIKeyZSSFNHHRZLWVKD-UHFFFAOYSA-N
MW198.25 g/mol
LogP3.45
Rot. Bonds4

About 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol

2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol (PubChem CID 123994432) has the molecular formula C8H13F3S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol.

Molecular Properties

Compound Name2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol
PubChem CID123994432
Molecular FormulaC8H13F3S
Molecular Weight198.25 g/mol
Exact Mass198.07
IUPAC Name2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol
SMILESC=C(CC(CC)CS)C(F)(F)F
InChIInChI=1S/C8H13F3S/c1-3-7(5-12)4-6(2)8(9,10)11/h7,12H,2-5H2,1H3
InChIKeyZSSFNHHRZLWVKD-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(Difluoromethylidene)-2,4-dimethylpentane-1-thiol
CID 155027436
2,5-Dimethyl-6-methylsulfanyl-4-(trifluoromethyl)hex-1-ene
CID 162565819
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406
(E)-2,4-dimethylhex-1-ene-1-thiol
CID 158342028

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol?
The IUPAC name of 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol (CID 123994432) is 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol.
What is the SMILES notation for 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol?
The canonical SMILES for 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol is C=C(CC(CC)CS)C(F)(F)F.
What is the InChIKey of 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol?
The InChIKey is ZSSFNHHRZLWVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3S/c1-3-7(5-12)4-6(2)8(9,10)11/h7,12H,2-5H2,1H3.
What are the key properties of 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol?
2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol has a molecular weight of 198.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol is sourced from PubChem (CID 123994432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).