2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine

C12H19NOS — CID 3142348

IUPAC2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine
SMILESCC(C)Oc1ccc(CSCCN)cc1
InChIInChI=1S/C12H19NOS/c1-10(2)14-12-5-3-11(4-6-12)9-15-8-7-13/h3-6,10H,7-9,13H2,1-2H3
InChIKeyMNKXHZFRZVVSQL-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.67
Rot. Bonds6

About 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine

2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine (PubChem CID 3142348) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine
PubChem CID3142348
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine
SMILESCC(C)Oc1ccc(CSCCN)cc1
InChIInChI=1S/C12H19NOS/c1-10(2)14-12-5-3-11(4-6-12)9-15-8-7-13/h3-6,10H,7-9,13H2,1-2H3
InChIKeyMNKXHZFRZVVSQL-UHFFFAOYSA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxy-alpha-methylbenzeneethanamine
CID 125379
1-(4-Propoxyphenyl)propan-2-amine
CID 3027265
(3-Phenylsulfanyl-propyl)-(2-p-tolyloxy-ethyl)-amine
CID 10638052
2-(4-Ethoxyphenyl)ethan-1-amine
CID 143354
1-(4-Butoxyphenyl)propan-2-amine
CID 21341306
(+/-)-2-(4''-Propoxyphenyl)thiomorpholine
CID 46233267
(+/-)-2-(4'-Butoxyphenyl)thiomorpholine
CID 46233268
2-(4-Methoxyphenyl)thiomorpholine
CID 4996817
Thioamine
CID 9838405
2-{[(4-Methoxyphenyl)(diphenyl)methyl]sulfanyl}ethan-1-amine
CID 13008994
2-(4-Methylphenoxy)ethanamine
CID 2106895
4-(Methylthiomethyl)anisole
CID 5152827

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine (CID 3142348) is 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine is CC(C)Oc1ccc(CSCCN)cc1.
What is the InChIKey of 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine?
The InChIKey is MNKXHZFRZVVSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10(2)14-12-5-3-11(4-6-12)9-15-8-7-13/h3-6,10H,7-9,13H2,1-2H3.
What are the key properties of 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine?
2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine has a molecular weight of 225.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yloxyphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 3142348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).