N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine

C12H17NOS — CID 62584288

IUPACN-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine
SMILESC=CCNCCSc1ccc(OC)cc1
InChIInChI=1S/C12H17NOS/c1-3-8-13-9-10-15-12-6-4-11(14-2)5-7-12/h3-7,13H,1,8-10H2,2H3
InChIKeyPKYDHJXGGAPHCJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.56
Rot. Bonds7

About N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine

N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine (PubChem CID 62584288) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine
PubChem CID62584288
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine
SMILESC=CCNCCSc1ccc(OC)cc1
InChIInChI=1S/C12H17NOS/c1-3-8-13-9-10-15-12-6-4-11(14-2)5-7-12/h3-7,13H,1,8-10H2,2H3
InChIKeyPKYDHJXGGAPHCJ-UHFFFAOYSA-N
XLogP2.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylsulfanylethyl)prop-2-en-1-amine
CID 15314258
N-[(4-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291776
N-[2-(4-methoxyphenyl)sulfanylethyl]cyclopropanamine
CID 61385788
N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine
CID 62584307
N-[2-(4-methoxyphenoxy)ethyl]-N'-prop-2-enyloxamide
CID 108526449
ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735
N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
CID 62583747
1-(4-methoxyphenyl)-2-(2-prop-2-enylsulfanylethylamino)ethanol
CID 114187570
N-[2-(4-methoxyphenyl)sulfanylethyl]oxan-4-amine
CID 63100220
N-[2-(4-methoxyphenyl)sulfanylethyl]-3-methylaniline
CID 55092023
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine (CID 62584288) is N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine is C=CCNCCSc1ccc(OC)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine?
The InChIKey is PKYDHJXGGAPHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-8-13-9-10-15-12-6-4-11(14-2)5-7-12/h3-7,13H,1,8-10H2,2H3.
What are the key properties of N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine?
N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine has a molecular weight of 223.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine is sourced from PubChem (CID 62584288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).