1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine

C16H23NOS — CID 117445027

IUPAC1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine
SMILESCC(N)C1(c2ccc(OC3CCCSC3)cc2)CC1
InChIInChI=1S/C16H23NOS/c1-12(17)16(8-9-16)13-4-6-14(7-5-13)18-15-3-2-10-19-11-15/h4-7,12,15H,2-3,8-11,17H2,1H3
InChIKeyLDMOPQCVBVWXGI-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.34
Rot. Bonds4

About 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine

1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine (PubChem CID 117445027) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine
PubChem CID117445027
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine
SMILESCC(N)C1(c2ccc(OC3CCCSC3)cc2)CC1
InChIInChI=1S/C16H23NOS/c1-12(17)16(8-9-16)13-4-6-14(7-5-13)18-15-3-2-10-19-11-15/h4-7,12,15H,2-3,8-11,17H2,1H3
InChIKeyLDMOPQCVBVWXGI-UHFFFAOYSA-N
XLogP3.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(1-methylpiperidin-3-yl)oxyphenyl]cyclopropyl]ethanamine
CID 117438916
1-[1-[3-chloro-4-(thiolan-3-yloxy)phenyl]cyclopropyl]ethanamine
CID 117479613
[1-[4-(thiolan-3-yloxy)phenyl]cyclohexyl]methanamine
CID 117470986
ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate
CID 117477690
1-[3-(thian-3-yloxy)phenyl]cyclobutan-1-amine
CID 117413862
1-[1-(3-cyclopropyloxyphenyl)cyclopropyl]ethanamine
CID 117309977
1-[1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclopropyl]ethanamine
CID 117473681
2-[4-(thian-3-yloxy)phenyl]piperidine
CID 117445021
1-[1-(4-cyclopropylphenyl)cyclopentyl]ethanamine
CID 117047052
4-[[4-(thian-3-yloxy)phenyl]methyl]piperidine
CID 117471004
1-[4-(thian-4-yloxy)phenyl]cyclopentan-1-amine
CID 117445004
1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine
CID 117460477

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine?
The IUPAC name of 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine (CID 117445027) is 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine is CC(N)C1(c2ccc(OC3CCCSC3)cc2)CC1.
What is the InChIKey of 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine?
The InChIKey is LDMOPQCVBVWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12(17)16(8-9-16)13-4-6-14(7-5-13)18-15-3-2-10-19-11-15/h4-7,12,15H,2-3,8-11,17H2,1H3.
What are the key properties of 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine?
1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine has a molecular weight of 277.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine is sourced from PubChem (CID 117445027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).