2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine

C12H17NS — CID 58684260

IUPAC2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine
SMILESCc1ccc(/C=C/CSCCN)cc1
InChIInChI=1S/C12H17NS/c1-11-4-6-12(7-5-11)3-2-9-14-10-8-13/h2-7H,8-10,13H2,1H3/b3-2+
InChIKeyMPYKYKBVJVNPTL-NSCUHMNNSA-N
MW207.34 g/mol
LogP2.70
Rot. Bonds5

About 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine

2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine (PubChem CID 58684260) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine
PubChem CID58684260
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine
SMILESCc1ccc(/C=C/CSCCN)cc1
InChIInChI=1S/C12H17NS/c1-11-4-6-12(7-5-11)3-2-9-14-10-8-13/h2-7H,8-10,13H2,1H3/b3-2+
InChIKeyMPYKYKBVJVNPTL-NSCUHMNNSA-N
XLogP2.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine
CID 58684817
2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine
CID 94766822
1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 131234815
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
S-[(E)-2-(4-methylphenyl)ethenyl]thiohydroxylamine
CID 143261626
2-[2-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
1-chloro-4-[(E)-3-(4-methylphenyl)prop-1-enyl]benzene
CID 25149973
1-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enyl]benzene
CID 11379525
5-(4-methylphenyl)pent-4-enal
CID 85344490
1-methyl-4-[4-[3-[4-[4-(4-methylphenyl)phenyl]phenyl]prop-2-enyl]phenyl]benzene
CID 161223242

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine?
The IUPAC name of 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine (CID 58684260) is 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine is Cc1ccc(/C=C/CSCCN)cc1.
What is the InChIKey of 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine?
The InChIKey is MPYKYKBVJVNPTL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17NS/c1-11-4-6-12(7-5-11)3-2-9-14-10-8-13/h2-7H,8-10,13H2,1H3/b3-2+.
What are the key properties of 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine?
2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine has a molecular weight of 207.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine is sourced from PubChem (CID 58684260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).