4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol

C13H19NO2S — CID 111436641

IUPAC4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
SMILESOc1cccc(CNCC2(O)CCSCC2)c1
InChIInChI=1S/C13H19NO2S/c15-12-3-1-2-11(8-12)9-14-10-13(16)4-6-17-7-5-13/h1-3,8,14-16H,4-7,9-10H2
InChIKeyAWIBRJODDBGAPH-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.74
Rot. Bonds4

About 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol

4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol (PubChem CID 111436641) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
PubChem CID111436641
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
SMILESOc1cccc(CNCC2(O)CCSCC2)c1
InChIInChI=1S/C13H19NO2S/c15-12-3-1-2-11(8-12)9-14-10-13(16)4-6-17-7-5-13/h1-3,8,14-16H,4-7,9-10H2
InChIKeyAWIBRJODDBGAPH-UHFFFAOYSA-N
XLogP1.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
3-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724255
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
3-[[(4-methyloxan-4-yl)methylamino]methyl]phenol
CID 103743628
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol
CID 111436704
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436730
1-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]cyclohexan-1-ol
CID 107230629
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]phenol
CID 28622087
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol
CID 111436680

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol (CID 111436641) is 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol is Oc1cccc(CNCC2(O)CCSCC2)c1.
What is the InChIKey of 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol?
The InChIKey is AWIBRJODDBGAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-12-3-1-2-11(8-12)9-14-10-13(16)4-6-17-7-5-13/h1-3,8,14-16H,4-7,9-10H2.
What are the key properties of 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol?
4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol has a molecular weight of 253.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111436641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).