(3-methoxyphenyl)-(thiolan-2-yl)methanamine

C12H17NOS — CID 80622358

IUPAC(3-methoxyphenyl)-(thiolan-2-yl)methanamine
SMILESCOc1cccc(C(N)C2CCCS2)c1
InChIInChI=1S/C12H17NOS/c1-14-10-5-2-4-9(8-10)12(13)11-6-3-7-15-11/h2,4-5,8,11-12H,3,6-7,13H2,1H3
InChIKeyLXBWEHWSFIEICT-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.59
Rot. Bonds3

About (3-methoxyphenyl)-(thiolan-2-yl)methanamine

(3-methoxyphenyl)-(thiolan-2-yl)methanamine (PubChem CID 80622358) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (3-methoxyphenyl)-(thiolan-2-yl)methanamine.

Molecular Properties

Compound Name(3-methoxyphenyl)-(thiolan-2-yl)methanamine
PubChem CID80622358
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(3-methoxyphenyl)-(thiolan-2-yl)methanamine
SMILESCOc1cccc(C(N)C2CCCS2)c1
InChIInChI=1S/C12H17NOS/c1-14-10-5-2-4-9(8-10)12(13)11-6-3-7-15-11/h2,4-5,8,11-12H,3,6-7,13H2,1H3
InChIKeyLXBWEHWSFIEICT-UHFFFAOYSA-N
XLogP2.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 80626476
[3-(2-methylpropyl)phenyl]-(thiolan-2-yl)methanamine
CID 116544898
naphthalen-2-yl(thiolan-2-yl)methanamine
CID 80623183
N-methyl-1-(3-propan-2-yloxyphenyl)-1-(thiolan-2-yl)methanamine
CID 80622143
1,4-dithian-2-yl-(3-methoxyphenyl)methanol
CID 79972446
2-cyclopropyl-1-(3-methoxyphenyl)propan-1-amine
CID 115785759
2-cyclopropyl-1-(3-methoxyphenyl)ethanamine
CID 55295548
[(4-methoxyphenyl)-(thiolan-2-yl)methyl]hydrazine
CID 105255443
2,3-dihydro-1H-inden-1-yl-(3-methoxyphenyl)methanamine
CID 65412498
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methoxyphenyl)methanamine
CID 64984334
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
methane;(1R)-1-(3-methoxyphenyl)ethanamine
CID 160746722

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(thiolan-2-yl)methanamine?
The IUPAC name of (3-methoxyphenyl)-(thiolan-2-yl)methanamine (CID 80622358) is (3-methoxyphenyl)-(thiolan-2-yl)methanamine.
What is the SMILES notation for (3-methoxyphenyl)-(thiolan-2-yl)methanamine?
The canonical SMILES for (3-methoxyphenyl)-(thiolan-2-yl)methanamine is COc1cccc(C(N)C2CCCS2)c1.
What is the InChIKey of (3-methoxyphenyl)-(thiolan-2-yl)methanamine?
The InChIKey is LXBWEHWSFIEICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-14-10-5-2-4-9(8-10)12(13)11-6-3-7-15-11/h2,4-5,8,11-12H,3,6-7,13H2,1H3.
What are the key properties of (3-methoxyphenyl)-(thiolan-2-yl)methanamine?
(3-methoxyphenyl)-(thiolan-2-yl)methanamine has a molecular weight of 223.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(thiolan-2-yl)methanamine is sourced from PubChem (CID 80622358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).