(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid

C21H20F5NO3S — CID 143513760

IUPAC(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid
SMILESFc1ccc(F)c2c1OCC1CCCC[C@@]21Sc1ccc(C(F)(F)F)cc1.NC(=O)O
InChIInChI=1S/C20H17F5OS.CH3NO2/c21-15-8-9-16(22)18-17(15)19(10-2-1-3-13(19)11-26-18)27-14-6-4-12(5-7-14)20(23,24)25;2-1(3)4/h4-9,13H,1-3,10-11H2;2H2,(H,3,4)/t13?,19-;/m0./s1
InChIKeyYXUNCFLUALABKB-OXDBOAOJSA-N
MW461.45 g/mol
LogP6.18
Rot. Bonds2

About (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid

(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid (PubChem CID 143513760) has the molecular formula C21H20F5NO3S and a molecular weight of 461.45 g/mol. Its IUPAC name is (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid.

Molecular Properties

Compound Name(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid
PubChem CID143513760
Molecular FormulaC21H20F5NO3S
Molecular Weight461.45 g/mol
Exact Mass461.11
IUPAC Name(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid
SMILESFc1ccc(F)c2c1OCC1CCCC[C@@]21Sc1ccc(C(F)(F)F)cc1.NC(=O)O
InChIInChI=1S/C20H17F5OS.CH3NO2/c21-15-8-9-16(22)18-17(15)19(10-2-1-3-13(19)11-26-18)27-14-6-4-12(5-7-14)20(23,24)25;2-1(3)4/h4-9,13H,1-3,10-11H2;2H2,(H,3,4)/t13?,19-;/m0./s1
InChIKeyYXUNCFLUALABKB-OXDBOAOJSA-N
XLogP6.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid?
The IUPAC name of (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid (CID 143513760) is (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid.
What is the SMILES notation for (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid?
The canonical SMILES for (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid is Fc1ccc(F)c2c1OCC1CCCC[C@@]21Sc1ccc(C(F)(F)F)cc1.NC(=O)O.
What is the InChIKey of (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid?
The InChIKey is YXUNCFLUALABKB-OXDBOAOJSA-N. The full InChI is InChI=1S/C20H17F5OS.CH3NO2/c21-15-8-9-16(22)18-17(15)19(10-2-1-3-13(19)11-26-18)27-14-6-4-12(5-7-14)20(23,24)25;2-1(3)4/h4-9,13H,1-3,10-11H2;2H2,(H,3,4)/t13?,19-;/m0./s1.
What are the key properties of (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid?
(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid has a molecular weight of 461.45 g/mol, XLogP of 6.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid is sourced from PubChem (CID 143513760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).