3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol

C16H17NO2S — CID 61317675

IUPAC3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNC2CCSc3ccccc32)c1O
InChIInChI=1S/C16H17NO2S/c18-14-6-3-4-11(16(14)19)10-17-13-8-9-20-15-7-2-1-5-12(13)15/h1-7,13,17-19H,8-10H2
InChIKeyORQDTJXUYGCQEB-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.42
Rot. Bonds3

About 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol

3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol (PubChem CID 61317675) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol
PubChem CID61317675
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNC2CCSc3ccccc32)c1O
InChIInChI=1S/C16H17NO2S/c18-14-6-3-4-11(16(14)19)10-17-13-8-9-20-15-7-2-1-5-12(13)15/h1-7,13,17-19H,8-10H2
InChIKeyORQDTJXUYGCQEB-UHFFFAOYSA-N
XLogP3.42
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43178084
N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66417077
N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60657819
N-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43231634
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol
CID 107730407
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62741615
3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
CID 60658466
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol
CID 113463339
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1,1-difluoropropan-2-ol
CID 103787915
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol (CID 61317675) is 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol is Oc1cccc(CNC2CCSc3ccccc32)c1O.
What is the InChIKey of 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol?
The InChIKey is ORQDTJXUYGCQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-14-6-3-4-11(16(14)19)10-17-13-8-9-20-15-7-2-1-5-12(13)15/h1-7,13,17-19H,8-10H2.
What are the key properties of 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol?
3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol has a molecular weight of 287.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61317675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).