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

C12H17NS — CID 77126312

IUPAC1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
SMILESCC=CCSc1cccc(CNC)c1
InChIInChI=1S/C12H17NS/c1-3-4-8-14-12-7-5-6-11(9-12)10-13-2/h3-7,9,13H,8,10H2,1-2H3
InChIKeyBIGLZUDIIWLLHE-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.07
Rot. Bonds5

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

1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine (PubChem CID 77126312) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
PubChem CID77126312
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
SMILESCC=CCSc1cccc(CNC)c1
InChIInChI=1S/C12H17NS/c1-3-4-8-14-12-7-5-6-11(9-12)10-13-2/h3-7,9,13H,8,10H2,1-2H3
InChIKeyBIGLZUDIIWLLHE-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 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 ≤ 53.07
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

2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
1-(3-but-3-enylsulfanylphenyl)-N-methylmethanamine
CID 66347044
1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine
CID 77055277
N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
CID 66347042
N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587
1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
1-(3-but-2-enylsulfanylphenyl)ethanol
CID 77055275
N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine
CID 66348029
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
N-methyl-1-[3-(pyridin-3-ylmethylsulfanyl)phenyl]methanamine
CID 66346653
1-[3-[(2-methoxyphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66347822
N-methyl-1-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]phenyl]methanamine
CID 66347819

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine (CID 77126312) is 1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine is CC=CCSc1cccc(CNC)c1.
What is the InChIKey of 1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine?
The InChIKey is BIGLZUDIIWLLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-3-4-8-14-12-7-5-6-11(9-12)10-13-2/h3-7,9,13H,8,10H2,1-2H3.
What are the key properties of 1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine?
1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine has a molecular weight of 207.34 g/mol, XLogP of 3.07, 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-methylmethanamine is sourced from PubChem (CID 77126312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).