(3-ethoxyphenyl)-(thiolan-3-yl)methanamine

C13H19NOS — CID 105173284

IUPAC(3-ethoxyphenyl)-(thiolan-3-yl)methanamine
SMILESCCOc1cccc(C(N)C2CCSC2)c1
InChIInChI=1S/C13H19NOS/c1-2-15-12-5-3-4-10(8-12)13(14)11-6-7-16-9-11/h3-5,8,11,13H,2,6-7,9,14H2,1H3
InChIKeyTVZDZXYEMIDCEA-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.84
Rot. Bonds4

About (3-ethoxyphenyl)-(thiolan-3-yl)methanamine

(3-ethoxyphenyl)-(thiolan-3-yl)methanamine (PubChem CID 105173284) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (3-ethoxyphenyl)-(thiolan-3-yl)methanamine.

Molecular Properties

Compound Name(3-ethoxyphenyl)-(thiolan-3-yl)methanamine
PubChem CID105173284
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(3-ethoxyphenyl)-(thiolan-3-yl)methanamine
SMILESCCOc1cccc(C(N)C2CCSC2)c1
InChIInChI=1S/C13H19NOS/c1-2-15-12-5-3-4-10(8-12)13(14)11-6-7-16-9-11/h3-5,8,11,13H,2,6-7,9,14H2,1H3
InChIKeyTVZDZXYEMIDCEA-UHFFFAOYSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-cyclopentyl-(3-ethoxyphenyl)methanamine;hydrochloride
CID 171225239
(R)-cyclobutyl-(3-ethoxyphenyl)methanamine;hydrochloride
CID 171205660
(3-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79906907
(3-ethoxyphenyl)-(4-methylcyclohexyl)methanol
CID 64749184
3-[2-amino-2-(thiolan-3-yl)ethoxy]phenol
CID 117237357
2-cycloheptyl-1-(3-ethoxyphenyl)ethanamine
CID 105022380
(1R)-1-(3-ethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225210
(5-propoxy-3-pyridinyl)-(thiolan-3-yl)methanamine
CID 105175729
2-cyclopentyl-2-(3-ethoxyphenyl)ethanamine
CID 83973259
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
1-cyclopentyl-2-(3-ethoxyphenoxy)ethanamine
CID 104749344
1-(4-ethoxyphenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105140814

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)-(thiolan-3-yl)methanamine?
The IUPAC name of (3-ethoxyphenyl)-(thiolan-3-yl)methanamine (CID 105173284) is (3-ethoxyphenyl)-(thiolan-3-yl)methanamine.
What is the SMILES notation for (3-ethoxyphenyl)-(thiolan-3-yl)methanamine?
The canonical SMILES for (3-ethoxyphenyl)-(thiolan-3-yl)methanamine is CCOc1cccc(C(N)C2CCSC2)c1.
What is the InChIKey of (3-ethoxyphenyl)-(thiolan-3-yl)methanamine?
The InChIKey is TVZDZXYEMIDCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-15-12-5-3-4-10(8-12)13(14)11-6-7-16-9-11/h3-5,8,11,13H,2,6-7,9,14H2,1H3.
What are the key properties of (3-ethoxyphenyl)-(thiolan-3-yl)methanamine?
(3-ethoxyphenyl)-(thiolan-3-yl)methanamine has a molecular weight of 237.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)-(thiolan-3-yl)methanamine is sourced from PubChem (CID 105173284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).