[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate

C19H18F3NO3S — CID 175253906

IUPAC[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2ccc(Sc3ccc(C(F)(F)F)cc3)cc2C1OC(N)=O
InChIInChI=1S/C19H18F3NO3S/c1-18(2)10-25-15-8-7-13(9-14(15)16(18)26-17(23)24)27-12-5-3-11(4-6-12)19(20,21)22/h3-9,16H,10H2,1-2H3,(H2,23,24)
InChIKeyMHMARIUMBCEAGE-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.41
Rot. Bonds3

About [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate

[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175253906) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175253906
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2ccc(Sc3ccc(C(F)(F)F)cc3)cc2C1OC(N)=O
InChIInChI=1S/C19H18F3NO3S/c1-18(2)10-25-15-8-7-13(9-14(15)16(18)26-17(23)24)27-12-5-3-11(4-6-12)19(20,21)22/h3-9,16H,10H2,1-2H3,(H2,23,24)
InChIKeyMHMARIUMBCEAGE-UHFFFAOYSA-N
XLogP5.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid
CID 143513760
[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252922
[7-[3-(trifluoromethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252966
[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253081
[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253050
[7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253056
[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253123
[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253166
[7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253176
[7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253199
[7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175374237

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate (CID 175253906) is [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate is CC1(C)COc2ccc(Sc3ccc(C(F)(F)F)cc3)cc2C1OC(N)=O.
What is the InChIKey of [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is MHMARIUMBCEAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-18(2)10-25-15-8-7-13(9-14(15)16(18)26-17(23)24)27-12-5-3-11(4-6-12)19(20,21)22/h3-9,16H,10H2,1-2H3,(H2,23,24).
What are the key properties of [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate?
[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 397.42 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175253906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).