2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol

C13H18BrNOS — CID 80599861

IUPAC2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2CCCCS2)cc1Br
InChIInChI=1S/C13H18BrNOS/c14-12-7-10(4-5-13(12)16)8-15-9-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6,8-9H2
InChIKeyORFGBUCYQCXYGD-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.53
Rot. Bonds4

About 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol

2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol (PubChem CID 80599861) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
PubChem CID80599861
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2CCCCS2)cc1Br
InChIInChI=1S/C13H18BrNOS/c14-12-7-10(4-5-13(12)16)8-15-9-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6,8-9H2
InChIKeyORFGBUCYQCXYGD-UHFFFAOYSA-N
XLogP3.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357
2-bromo-4-[[(2-methylcyclopentyl)methylamino]methyl]phenol
CID 107416951
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
CID 60657621
N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600412
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
3-[(thian-2-ylmethylamino)methyl]benzonitrile
CID 80600472
N-[(4-cyclopropylphenyl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol (CID 80599861) is 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol is Oc1ccc(CNCC2CCCCS2)cc1Br.
What is the InChIKey of 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol?
The InChIKey is ORFGBUCYQCXYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c14-12-7-10(4-5-13(12)16)8-15-9-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6,8-9H2.
What are the key properties of 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol?
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol has a molecular weight of 316.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol is sourced from PubChem (CID 80599861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).