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

C14H21NO2S — CID 115978573

IUPAC2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol
SMILESCOc1cc(CNCC2CCSCC2)ccc1O
InChIInChI=1S/C14H21NO2S/c1-17-14-8-12(2-3-13(14)16)10-15-9-11-4-6-18-7-5-11/h2-3,8,11,15-16H,4-7,9-10H2,1H3
InChIKeyBQRXQWJRNUHCIZ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.63
Rot. Bonds5

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

2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol (PubChem CID 115978573) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol
PubChem CID115978573
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol
SMILESCOc1cc(CNCC2CCSCC2)ccc1O
InChIInChI=1S/C14H21NO2S/c1-17-14-8-12(2-3-13(14)16)10-15-9-11-4-6-18-7-5-11/h2-3,8,11,15-16H,4-7,9-10H2,1H3
InChIKeyBQRXQWJRNUHCIZ-UHFFFAOYSA-N
XLogP2.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[[(2-methylcyclopropyl)methylamino]methyl]phenol
CID 115978487
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290
N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113344536
2-methoxy-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
CID 115978550
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
4-[[(4-aminocyclohexyl)amino]methyl]-2-methoxyphenol
CID 62312790
N-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methylamino]acetamide
CID 43329464
2-methoxy-4-[[2-(oxolan-3-yl)ethylamino]methyl]phenol
CID 102671737
4-[[(4-bromophenyl)methylamino]methyl]-2-methoxyphenol
CID 60735101
N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113235575
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586
2-methoxy-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]phenol
CID 61239312

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol?
The IUPAC name of 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol (CID 115978573) is 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol is COc1cc(CNCC2CCSCC2)ccc1O.
What is the InChIKey of 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol?
The InChIKey is BQRXQWJRNUHCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-17-14-8-12(2-3-13(14)16)10-15-9-11-4-6-18-7-5-11/h2-3,8,11,15-16H,4-7,9-10H2,1H3.
What are the key properties of 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol?
2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol has a molecular weight of 267.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol is sourced from PubChem (CID 115978573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).