2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol

C10H16F2S — CID 144703764

IUPAC2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol
SMILESC=CC(CC1CCCC1)C(F)(F)S
InChIInChI=1S/C10H16F2S/c1-2-9(10(11,12)13)7-8-5-3-4-6-8/h2,8-9,13H,1,3-7H2
InChIKeyFOESKKNBZSSFHL-UHFFFAOYSA-N
MW206.30 g/mol
LogP3.89
Rot. Bonds4

About 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol

2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol (PubChem CID 144703764) has the molecular formula C10H16F2S and a molecular weight of 206.30 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol
PubChem CID144703764
Molecular FormulaC10H16F2S
Molecular Weight206.30 g/mol
Exact Mass206.09
IUPAC Name2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol
SMILESC=CC(CC1CCCC1)C(F)(F)S
InChIInChI=1S/C10H16F2S/c1-2-9(10(11,12)13)7-8-5-3-4-6-8/h2,8-9,13H,1,3-7H2
InChIKeyFOESKKNBZSSFHL-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.30
LogP ≤ 53.89
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

[2-Fluoro-2-(trifluoromethyl)pent-4-enyl]cyclopentane
CID 101114637
4-Cyclopentylhexa-1,5-diene-2-thiol
CID 156544899

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol?
The IUPAC name of 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol (CID 144703764) is 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol.
What is the SMILES notation for 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol?
The canonical SMILES for 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol is C=CC(CC1CCCC1)C(F)(F)S.
What is the InChIKey of 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol?
The InChIKey is FOESKKNBZSSFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2S/c1-2-9(10(11,12)13)7-8-5-3-4-6-8/h2,8-9,13H,1,3-7H2.
What are the key properties of 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol?
2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol has a molecular weight of 206.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-1,1-difluorobut-3-ene-1-thiol is sourced from PubChem (CID 144703764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).