(3,3-difluorocyclopentyl) N-(disulfanyl)carbamate

C6H9F2NO2S2 — CID 130306507

IUPAC(3,3-difluorocyclopentyl) N-(disulfanyl)carbamate
SMILESO=C(NSS)OC1CCC(F)(F)C1
InChIInChI=1S/C6H9F2NO2S2/c7-6(8)2-1-4(3-6)11-5(10)9-13-12/h4,12H,1-3H2,(H,9,10)
InChIKeyWPGIZTWFTRKEIV-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.39
Rot. Bonds2

About (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate

(3,3-difluorocyclopentyl) N-(disulfanyl)carbamate (PubChem CID 130306507) has the molecular formula C6H9F2NO2S2 and a molecular weight of 229.27 g/mol. Its IUPAC name is (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate.

Molecular Properties

Compound Name(3,3-difluorocyclopentyl) N-(disulfanyl)carbamate
PubChem CID130306507
Molecular FormulaC6H9F2NO2S2
Molecular Weight229.27 g/mol
Exact Mass229.00
IUPAC Name(3,3-difluorocyclopentyl) N-(disulfanyl)carbamate
SMILESO=C(NSS)OC1CCC(F)(F)C1
InChIInChI=1S/C6H9F2NO2S2/c7-6(8)2-1-4(3-6)11-5(10)9-13-12/h4,12H,1-3H2,(H,9,10)
InChIKeyWPGIZTWFTRKEIV-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,3-difluorocyclopentyl) N-methylcarbamate
CID 118332585
(3,3-difluorocyclopentyl) 2-methylpropanoate
CID 155710616
spiro[2.4]heptan-6-yl N-methylcarbamate
CID 118332601
[(1R)-3,3-difluorocyclopentyl] (2R)-2-hydroxy-2-(4-methylphenyl)acetate
CID 18442884
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
(3,3-difluorocyclopentyl) 2-(4-ethylphenyl)-2-hydroxyacetate
CID 18442883
1-cyclopropyl-3-(3,3-difluorocyclopentyl)urea
CID 130609514
3,3-difluoro-N-methylcyclopentane-1-carboxamide
CID 118333876
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
[(1S,2R)-2-amino-5,5-difluorocyclohexyl] carbamate
CID 175009016
methyl (2R)-2-[(3,3-difluorocyclopentyl)amino]butanoate
CID 162556346
[(4,4-difluorocyclohexyl)amino] acetate
CID 88912219

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate?
The IUPAC name of (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate (CID 130306507) is (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate.
What is the SMILES notation for (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate?
The canonical SMILES for (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate is O=C(NSS)OC1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate?
The InChIKey is WPGIZTWFTRKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2S2/c7-6(8)2-1-4(3-6)11-5(10)9-13-12/h4,12H,1-3H2,(H,9,10).
What are the key properties of (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate?
(3,3-difluorocyclopentyl) N-(disulfanyl)carbamate has a molecular weight of 229.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclopentyl) N-(disulfanyl)carbamate is sourced from PubChem (CID 130306507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).