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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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).