3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol

C13H19NO2S — CID 103848331

IUPAC3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol
SMILESCSc1ccc(CNCC2(O)CCOC2)cc1
InChIInChI=1S/C13H19NO2S/c1-17-12-4-2-11(3-5-12)8-14-9-13(15)6-7-16-10-13/h2-5,14-15H,6-10H2,1H3
InChIKeyOCIBUABCLGSGTB-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.65
Rot. Bonds5

About 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol

3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol (PubChem CID 103848331) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol
PubChem CID103848331
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol
SMILESCSc1ccc(CNCC2(O)CCOC2)cc1
InChIInChI=1S/C13H19NO2S/c1-17-12-4-2-11(3-5-12)8-14-9-13(15)6-7-16-10-13/h2-5,14-15H,6-10H2,1H3
InChIKeyOCIBUABCLGSGTB-UHFFFAOYSA-N
XLogP1.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848427
1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclobutan-1-ol
CID 111114566
3-[[(4-trimethylsilylphenyl)methylamino]methyl]oxolan-3-ol
CID 106100480
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338499
3-[[(6-methyl-3-pyridinyl)methylamino]methyl]oxolan-3-ol
CID 104756694
3-[[(3,5-difluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338500
3-[[(4-chloro-3-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 103848346
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]oxolan-3-ol
CID 103848442
3-methyl-1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 63933300
4-[[[4-(methoxymethyl)phenyl]methylamino]methyl]oxan-4-ol
CID 79032435
3-[[(3-chlorophenyl)methylamino]methyl]oxolan-3-ol
CID 115765990
3-[[[3-(methoxymethyl)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848358

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol (CID 103848331) is 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol is CSc1ccc(CNCC2(O)CCOC2)cc1.
What is the InChIKey of 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol?
The InChIKey is OCIBUABCLGSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-17-12-4-2-11(3-5-12)8-14-9-13(15)6-7-16-10-13/h2-5,14-15H,6-10H2,1H3.
What are the key properties of 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol?
3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol has a molecular weight of 253.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 103848331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).