2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol

C12H20F2S3 — CID 144703775

IUPAC2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol
SMILESFC(F)(S)C(CC1SCCCS1)C1CCCC1
InChIInChI=1S/C12H20F2S3/c13-12(14,15)10(9-4-1-2-5-9)8-11-16-6-3-7-17-11/h9-11,15H,1-8H2
InChIKeyQLMCWBFRFJTXAZ-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.90
Rot. Bonds4

About 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol

2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol (PubChem CID 144703775) has the molecular formula C12H20F2S3 and a molecular weight of 298.49 g/mol. Its IUPAC name is 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol.

Molecular Properties

Compound Name2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol
PubChem CID144703775
Molecular FormulaC12H20F2S3
Molecular Weight298.49 g/mol
Exact Mass298.07
IUPAC Name2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol
SMILESFC(F)(S)C(CC1SCCCS1)C1CCCC1
InChIInChI=1S/C12H20F2S3/c13-12(14,15)10(9-4-1-2-5-9)8-11-16-6-3-7-17-11/h9-11,15H,1-8H2
InChIKeyQLMCWBFRFJTXAZ-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-cyclohexyl-2,2,2-trifluoroethyl)-1,3-dithiane
CID 11748088
2-cyclopentyl-N-methyl-1-(thian-2-yl)ethanamine
CID 80626908
2-(2-methylbutyl)-1,3-dithiane
CID 19349487
2-(2-methylsulfanylpropyl)-1,3-dithiane
CID 91806567
3-cyclopropyl-1-(thian-2-yl)propan-1-amine
CID 80626885
3-cyclohexyl-4-fluoro-4-methylpentanenitrile
CID 105450999
1-cyclopentylpropan-2-ylcyclopentane
CID 57131610
[(2S)-1,1,1-trifluorohexan-2-yl]cyclopentane
CID 95170510
[cyclopentyl(thian-2-yl)methyl]hydrazine
CID 105255702
(1S)-1,2-dicyclohexylethanamine
CID 44574818
2-cycloheptyl-1-cyclopentylethanamine
CID 115779065
2-[3-(1,3-dithian-2-yl)propyl]-1,3-dithiane
CID 11196758

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol?
The IUPAC name of 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol (CID 144703775) is 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol.
What is the SMILES notation for 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol?
The canonical SMILES for 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol is FC(F)(S)C(CC1SCCCS1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol?
The InChIKey is QLMCWBFRFJTXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2S3/c13-12(14,15)10(9-4-1-2-5-9)8-11-16-6-3-7-17-11/h9-11,15H,1-8H2.
What are the key properties of 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol?
2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol has a molecular weight of 298.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-(1,3-dithian-2-yl)-1,1-difluoropropane-1-thiol is sourced from PubChem (CID 144703775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).