4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol

C17H19NOS — CID 106953930

IUPAC4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
SMILESCc1cc(NC2CSCc3ccccc32)c(C)cc1O
InChIInChI=1S/C17H19NOS/c1-11-8-17(19)12(2)7-15(11)18-16-10-20-9-13-5-3-4-6-14(13)16/h3-8,16,18-19H,9-10H2,1-2H3
InChIKeyYREJCXXAPDWTGY-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.41
Rot. Bonds2

About 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol

4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol (PubChem CID 106953930) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
PubChem CID106953930
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
SMILESCc1cc(NC2CSCc3ccccc32)c(C)cc1O
InChIInChI=1S/C17H19NOS/c1-11-8-17(19)12(2)7-15(11)18-16-10-20-9-13-5-3-4-6-14(13)16/h3-8,16,18-19H,9-10H2,1-2H3
InChIKeyYREJCXXAPDWTGY-UHFFFAOYSA-N
XLogP4.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol
CID 106953979
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
CID 43790748
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid
CID 43789407
N-(2,5-dichlorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757237
2-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43789658
1-(4-hydroxy-2,5-dimethylanilino)-2,3-dihydro-1H-inden-5-ol
CID 107682735
N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759283
N-(3-methylcyclobutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115892439
N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 60936497
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol?
The IUPAC name of 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol (CID 106953930) is 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol.
What is the SMILES notation for 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol?
The canonical SMILES for 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol is Cc1cc(NC2CSCc3ccccc32)c(C)cc1O.
What is the InChIKey of 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol?
The InChIKey is YREJCXXAPDWTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-8-17(19)12(2)7-15(11)18-16-10-20-9-13-5-3-4-6-14(13)16/h3-8,16,18-19H,9-10H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol?
4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol has a molecular weight of 285.41 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol is sourced from PubChem (CID 106953930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).