4-[(thian-3-ylamino)methyl]benzene-1,2-diol

C12H17NO2S — CID 115869231

IUPAC4-[(thian-3-ylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNC2CCCSC2)cc1O
InChIInChI=1S/C12H17NO2S/c14-11-4-3-9(6-12(11)15)7-13-10-2-1-5-16-8-10/h3-4,6,10,13-15H,1-2,5,7-8H2
InChIKeyPQCGHBFOOQOOFC-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.08
Rot. Bonds3

About 4-[(thian-3-ylamino)methyl]benzene-1,2-diol

4-[(thian-3-ylamino)methyl]benzene-1,2-diol (PubChem CID 115869231) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[(thian-3-ylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(thian-3-ylamino)methyl]benzene-1,2-diol
PubChem CID115869231
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-[(thian-3-ylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNC2CCCSC2)cc1O
InChIInChI=1S/C12H17NO2S/c14-11-4-3-9(6-12(11)15)7-13-10-2-1-5-16-8-10/h3-4,6,10,13-15H,1-2,5,7-8H2
InChIKeyPQCGHBFOOQOOFC-UHFFFAOYSA-N
XLogP2.08
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
2-[(thian-3-ylamino)methyl]phenol
CID 115676061
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
CID 104773477
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol
CID 24750954
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine
CID 107342517
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
5-[(cyclobutylamino)methyl]-2-fluorophenol
CID 117221540
5-[(cyclopentylamino)methyl]-2-methylphenol
CID 117221552

Frequently Asked Questions

What is the IUPAC name of 4-[(thian-3-ylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(thian-3-ylamino)methyl]benzene-1,2-diol (CID 115869231) is 4-[(thian-3-ylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(thian-3-ylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(thian-3-ylamino)methyl]benzene-1,2-diol is Oc1ccc(CNC2CCCSC2)cc1O.
What is the InChIKey of 4-[(thian-3-ylamino)methyl]benzene-1,2-diol?
The InChIKey is PQCGHBFOOQOOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-11-4-3-9(6-12(11)15)7-13-10-2-1-5-16-8-10/h3-4,6,10,13-15H,1-2,5,7-8H2.
What are the key properties of 4-[(thian-3-ylamino)methyl]benzene-1,2-diol?
4-[(thian-3-ylamino)methyl]benzene-1,2-diol has a molecular weight of 239.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thian-3-ylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 115869231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).