S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate

C15H9ClF3NO3S — CID 1101688

IUPACS-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
SMILESO=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)Sc1ccccc1
InChIInChI=1S/C15H9ClF3NO3S/c16-9-6-7-11-12(8-9)23-15(22-11,14(17,18)19)20-13(21)24-10-4-2-1-3-5-10/h1-8H,(H,20,21)/t15-/m1/s1
InChIKeyDHSJNJDPMPMLEM-OAHLLOKOSA-N
MW375.76 g/mol
LogP4.83
Rot. Bonds2

About S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate

S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate (PubChem CID 1101688) has the molecular formula C15H9ClF3NO3S and a molecular weight of 375.76 g/mol. Its IUPAC name is S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate.

Molecular Properties

Compound NameS-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
PubChem CID1101688
Molecular FormulaC15H9ClF3NO3S
Molecular Weight375.76 g/mol
Exact Mass374.99
IUPAC NameS-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
SMILESO=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)Sc1ccccc1
InChIInChI=1S/C15H9ClF3NO3S/c16-9-6-7-11-12(8-9)23-15(22-11,14(17,18)19)20-13(21)24-10-4-2-1-3-5-10/h1-8H,(H,20,21)/t15-/m1/s1
InChIKeyDHSJNJDPMPMLEM-OAHLLOKOSA-N
XLogP4.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)carbamothioate
CID 757728
S-phenyl 5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylthiocarbamate
CID 3106371
Methyl 5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 4426387
Phenyl 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 1242880
Tert-butyl 5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3988178
S-phenyl 5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-ylthiocarbamate
CID 56696436
tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 680717
tert-butyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 680718
S-phenyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
CID 1101687
(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885
(2-chlorophenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192886
methyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540515

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The IUPAC name of S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate (CID 1101688) is S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate.
What is the SMILES notation for S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The canonical SMILES for S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate is O=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)Sc1ccccc1.
What is the InChIKey of S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The InChIKey is DHSJNJDPMPMLEM-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H9ClF3NO3S/c16-9-6-7-11-12(8-9)23-15(22-11,14(17,18)19)20-13(21)24-10-4-2-1-3-5-10/h1-8H,(H,20,21)/t15-/m1/s1.
What are the key properties of S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate has a molecular weight of 375.76 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate is sourced from PubChem (CID 1101688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).