N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine

C16H15F2NS2 — CID 43759283

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESFC(F)Sc1ccccc1NC1CSCc2ccccc21
InChIInChI=1S/C16H15F2NS2/c17-16(18)21-15-8-4-3-7-13(15)19-14-10-20-9-11-5-1-2-6-12(11)14/h1-8,14,16,19H,9-10H2
InChIKeyPBRHGZSGXMNCAR-UHFFFAOYSA-N
MW323.43 g/mol
LogP5.40
Rot. Bonds4

About N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43759283) has the molecular formula C16H15F2NS2 and a molecular weight of 323.43 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43759283
Molecular FormulaC16H15F2NS2
Molecular Weight323.43 g/mol
Exact Mass323.06
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESFC(F)Sc1ccccc1NC1CSCc2ccccc21
InChIInChI=1S/C16H15F2NS2/c17-16(18)21-15-8-4-3-7-13(15)19-14-10-20-9-11-5-1-2-6-12(11)14/h1-8,14,16,19H,9-10H2
InChIKeyPBRHGZSGXMNCAR-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867
2-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43789658
N-(2,5-dichlorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757237
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid
CID 43789407
4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
CID 106953930
N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43785695
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43775070
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 113261445
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 43759283) is N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine is FC(F)Sc1ccccc1NC1CSCc2ccccc21.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is PBRHGZSGXMNCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NS2/c17-16(18)21-15-8-4-3-7-13(15)19-14-10-20-9-11-5-1-2-6-12(11)14/h1-8,14,16,19H,9-10H2.
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 323.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43759283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).