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

C11H14ClNS — CID 58684817

IUPAC2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine
SMILESNCCSC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNS/c12-11-5-3-10(4-6-11)2-1-8-14-9-7-13/h1-6H,7-9,13H2/b2-1+
InChIKeyKDJMDUWXBNPPMB-OWOJBTEDSA-N
MW227.76 g/mol
LogP3.05
Rot. Bonds5

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

2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine (PubChem CID 58684817) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine
PubChem CID58684817
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine
SMILESNCCSC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNS/c12-11-5-3-10(4-6-11)2-1-8-14-9-7-13/h1-6H,7-9,13H2/b2-1+
InChIKeyKDJMDUWXBNPPMB-OWOJBTEDSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.05
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-methylphenyl)prop-2-enyl]sulfanylethanamine
CID 58684260
1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 131234815
(Z)-3-(4-chlorophenyl)prop-2-en-1-amine
CID 58952108
1-chloro-4-[6-(4-chlorophenyl)hexa-1,5-dienyl]benzene
CID 141391243
3-[4-(4-chlorophenoxy)phenyl]prop-2-en-1-amine
CID 56978617
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
1-chloro-4-[3-[3-(4-chlorophenyl)prop-2-enylsulfonyl]prop-1-enyl]benzene
CID 70468430
1-chloro-4-[(E)-3-methoxyprop-1-enyl]benzene
CID 14044887
1-chloro-4-(4-methylpent-1-enyl)benzene
CID 156766327
[(E)-3-but-3-enylsulfanylprop-1-enyl]benzene
CID 89232811
4-[5-(4-chlorophenyl)penta-1,4-dienyl]-N,N-dimethylaniline
CID 58649433
3-(4-chlorophenyl)prop-2-ene-1-sulfonyl chloride
CID 174258054

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine?
The IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine (CID 58684817) is 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine is NCCSC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine?
The InChIKey is KDJMDUWXBNPPMB-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H14ClNS/c12-11-5-3-10(4-6-11)2-1-8-14-9-7-13/h1-6H,7-9,13H2/b2-1+.
What are the key properties of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine?
2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine has a molecular weight of 227.76 g/mol, XLogP of 3.05, 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-chlorophenyl)prop-2-enyl]sulfanylethanamine is sourced from PubChem (CID 58684817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).