[4-methoxy-3-(thian-4-yloxy)phenyl]methanamine

C13H19NO2S — CID 115005336

IUPAC[4-methoxy-3-(thian-4-yloxy)phenyl]methanamine
SMILESCOc1ccc(CN)cc1OC1CCSCC1
InChIInChI=1S/C13H19NO2S/c1-15-12-3-2-10(9-14)8-13(12)16-11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,14H2,1H3
InChIKeyMBYRSDBWXKPXPJ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.43
Rot. Bonds4

About [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine

[4-methoxy-3-(thian-4-yloxy)phenyl]methanamine (PubChem CID 115005336) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-methoxy-3-(thian-4-yloxy)phenyl]methanamine
PubChem CID115005336
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name[4-methoxy-3-(thian-4-yloxy)phenyl]methanamine
SMILESCOc1ccc(CN)cc1OC1CCSCC1
InChIInChI=1S/C13H19NO2S/c1-15-12-3-2-10(9-14)8-13(12)16-11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,14H2,1H3
InChIKeyMBYRSDBWXKPXPJ-UHFFFAOYSA-N
XLogP2.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methoxy-4-(thian-4-yloxy)phenyl]methanol
CID 117389372
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-2-amine
CID 117422381
N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine
CID 117426802
O-[[3-methoxy-4-(thiolan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117391644
2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451975
2-(3-cyclopropyloxy-4-methoxyphenyl)ethanol
CID 117297599
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
O-[[4-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426919
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
5-(aminomethyl)-2-methoxy-N-(thian-4-yl)benzenesulfonamide
CID 106084299
O-[2-[4-methoxy-3-(thian-3-yloxy)phenyl]ethyl]hydroxylamine
CID 117455774
4-[4-methoxy-3-(thian-4-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117491641

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine?
The IUPAC name of [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine (CID 115005336) is [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine.
What is the SMILES notation for [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine?
The canonical SMILES for [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine is COc1ccc(CN)cc1OC1CCSCC1.
What is the InChIKey of [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine?
The InChIKey is MBYRSDBWXKPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-12-3-2-10(9-14)8-13(12)16-11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,14H2,1H3.
What are the key properties of [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine?
[4-methoxy-3-(thian-4-yloxy)phenyl]methanamine has a molecular weight of 253.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(thian-4-yloxy)phenyl]methanamine is sourced from PubChem (CID 115005336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).