[(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C18H17ClF3NO2S — CID 7102046

IUPAC[(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESC[C@@H]1C[C@H](OC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]2C=C(Cl)C=C[C@H]2S1
InChIInChI=1S/C18H17ClF3NO2S/c1-10-7-15(14-9-12(19)5-6-16(14)26-10)25-17(24)23-13-4-2-3-11(8-13)18(20,21)22/h2-6,8-10,14-16H,7H2,1H3,(H,23,24)/t10-,14+,15+,16-/m1/s1
InChIKeyPCCPROCGFPNVMC-GCUJQHFUSA-N
MW403.85 g/mol
LogP5.83
Rot. Bonds2

About [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 7102046) has the molecular formula C18H17ClF3NO2S and a molecular weight of 403.85 g/mol. Its IUPAC name is [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID7102046
Molecular FormulaC18H17ClF3NO2S
Molecular Weight403.85 g/mol
Exact Mass403.06
IUPAC Name[(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESC[C@@H]1C[C@H](OC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]2C=C(Cl)C=C[C@H]2S1
InChIInChI=1S/C18H17ClF3NO2S/c1-10-7-15(14-9-12(19)5-6-16(14)26-10)25-17(24)23-13-4-2-3-11(8-13)18(20,21)22/h2-6,8-10,14-16H,7H2,1H3,(H,23,24)/t10-,14+,15+,16-/m1/s1
InChIKeyPCCPROCGFPNVMC-GCUJQHFUSA-N
XLogP5.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.85
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

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pyrrolidin-3-yl N-[3-(trifluoromethyl)phenyl]carbamate
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[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11884323
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[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883391
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CID 39871511
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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 7102046) is [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate is C[C@@H]1C[C@H](OC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]2C=C(Cl)C=C[C@H]2S1.
What is the InChIKey of [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is PCCPROCGFPNVMC-GCUJQHFUSA-N. The full InChI is InChI=1S/C18H17ClF3NO2S/c1-10-7-15(14-9-12(19)5-6-16(14)26-10)25-17(24)23-13-4-2-3-11(8-13)18(20,21)22/h2-6,8-10,14-16H,7H2,1H3,(H,23,24)/t10-,14+,15+,16-/m1/s1.
What are the key properties of [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 403.85 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,4aS,8aR)-6-chloro-2-methyl-3,4,4a,8a-tetrahydro-2H-thiochromen-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 7102046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).