1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine

C13H19NS — CID 77055277

IUPAC1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine
SMILESCC=CCSc1cccc(C(C)NC)c1
InChIInChI=1S/C13H19NS/c1-4-5-9-15-13-8-6-7-12(10-13)11(2)14-3/h4-8,10-11,14H,9H2,1-3H3
InChIKeyTVPFLFAIMVIWGW-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.64
Rot. Bonds5

About 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine

1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine (PubChem CID 77055277) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine
PubChem CID77055277
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine
SMILESCC=CCSc1cccc(C(C)NC)c1
InChIInChI=1S/C13H19NS/c1-4-5-9-15-13-8-6-7-12(10-13)11(2)14-3/h4-8,10-11,14H,9H2,1-3H3
InChIKeyTVPFLFAIMVIWGW-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-but-2-enylsulfanylphenyl)ethanol
CID 77055275
N-methyl-1-[3-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanamine
CID 64661334
1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
CID 77126312
1-(3-but-3-en-2-ylsulfanylphenyl)-N-methylethanamine
CID 64665485
N-methyl-1-(3-propan-2-ylsulfanylphenyl)ethanamine
CID 64663343
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
4-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 64661544
N-methyl-1-(3-nonylsulfanylphenyl)ethanamine
CID 64664208
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178
2,3-dimethyl-1-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 114497016
1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine?
The IUPAC name of 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine (CID 77055277) is 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine is CC=CCSc1cccc(C(C)NC)c1.
What is the InChIKey of 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine?
The InChIKey is TVPFLFAIMVIWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-4-5-9-15-13-8-6-7-12(10-13)11(2)14-3/h4-8,10-11,14H,9H2,1-3H3.
What are the key properties of 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine?
1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine has a molecular weight of 221.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine is sourced from PubChem (CID 77055277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).