4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol

C12H15F2NOS2 — CID 113256943

IUPAC4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNCC2CSCCS2)cc1F
InChIInChI=1S/C12H15F2NOS2/c13-10-3-8(4-11(14)12(10)16)5-15-6-9-7-17-1-2-18-9/h3-4,9,15-16H,1-2,5-7H2
InChIKeyMTTCXEPDIJLPTR-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.61
Rot. Bonds4

About 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol

4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol (PubChem CID 113256943) has the molecular formula C12H15F2NOS2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
PubChem CID113256943
Molecular FormulaC12H15F2NOS2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNCC2CSCCS2)cc1F
InChIInChI=1S/C12H15F2NOS2/c13-10-3-8(4-11(14)12(10)16)5-15-6-9-7-17-1-2-18-9/h3-4,9,15-16H,1-2,5-7H2
InChIKeyMTTCXEPDIJLPTR-UHFFFAOYSA-N
XLogP2.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol with MolForge

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Related Compounds

1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 115696225
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
CID 115685290
1-(1,4-dithian-2-yl)-N-(furan-3-ylmethyl)methanamine
CID 115696098
4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline
CID 115696118
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 114165712
1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 103744771
N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 115762605
N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine
CID 126819995
2,6-difluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]phenol
CID 79831125
1-(1,4-dithian-2-yl)-N-(1H-indol-5-ylmethyl)methanamine
CID 102912029

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol?
The IUPAC name of 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol (CID 113256943) is 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol is Oc1c(F)cc(CNCC2CSCCS2)cc1F.
What is the InChIKey of 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol?
The InChIKey is MTTCXEPDIJLPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NOS2/c13-10-3-8(4-11(14)12(10)16)5-15-6-9-7-17-1-2-18-9/h3-4,9,15-16H,1-2,5-7H2.
What are the key properties of 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol?
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol has a molecular weight of 291.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol is sourced from PubChem (CID 113256943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).