(2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate

C13H11ClFNO3S — CID 22073143

IUPAC(2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate
SMILESO=C(Oc1cc(N=C=S)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C13H11ClFNO3S/c14-9-5-10(15)11(16-7-20)6-12(9)19-13(17)18-8-3-1-2-4-8/h5-6,8H,1-4H2
InChIKeyMCWAXUPPGOYJBZ-UHFFFAOYSA-N
MW315.75 g/mol
LogP4.67
Rot. Bonds3

About (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate

(2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate (PubChem CID 22073143) has the molecular formula C13H11ClFNO3S and a molecular weight of 315.75 g/mol. Its IUPAC name is (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate.

Molecular Properties

Compound Name(2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate
PubChem CID22073143
Molecular FormulaC13H11ClFNO3S
Molecular Weight315.75 g/mol
Exact Mass315.01
IUPAC Name(2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate
SMILESO=C(Oc1cc(N=C=S)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C13H11ClFNO3S/c14-9-5-10(15)11(16-7-20)6-12(9)19-13(17)18-8-3-1-2-4-8/h5-6,8H,1-4H2
InChIKeyMCWAXUPPGOYJBZ-UHFFFAOYSA-N
XLogP4.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene
CID 11031300
cyclopentyl (2-phenylphenyl) carbonate
CID 121311469
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948
[2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate
CID 58234730
cyclopentyl (2-formyl-4-methoxyphenyl) carbonate
CID 87274069
1-chloro-4-fluoro-2-isothiocyanatobenzene
CID 2757582
2-chloro-N-cyclopentyloxy-4,5-difluorobenzamide
CID 83203003
cyclopentyl 4-amino-2,6-difluorobenzoate
CID 113348066
dicyclononyl carbonate
CID 139618210
cyclohexyl 3-chloro-2-fluorobenzoate
CID 91722751
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
(5-bromo-2-chloro-4-fluorophenyl) methyl carbonate
CID 54379718

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate?
The IUPAC name of (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate (CID 22073143) is (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate.
What is the SMILES notation for (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate?
The canonical SMILES for (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate is O=C(Oc1cc(N=C=S)c(F)cc1Cl)OC1CCCC1.
What is the InChIKey of (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate?
The InChIKey is MCWAXUPPGOYJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO3S/c14-9-5-10(15)11(16-7-20)6-12(9)19-13(17)18-8-3-1-2-4-8/h5-6,8H,1-4H2.
What are the key properties of (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate?
(2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate has a molecular weight of 315.75 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate is sourced from PubChem (CID 22073143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).