2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol

C13H19NS — CID 170232845

IUPAC2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol
SMILESC=C(CCc1ccccc1CCS)NC
InChIInChI=1S/C13H19NS/c1-11(14-2)7-8-12-5-3-4-6-13(12)9-10-15/h3-6,14-15H,1,7-10H2,2H3
InChIKeyRRDLEKVOOWJHPW-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.82
Rot. Bonds6

About 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol

2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol (PubChem CID 170232845) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol
PubChem CID170232845
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol
SMILESC=C(CCc1ccccc1CCS)NC
InChIInChI=1S/C13H19NS/c1-11(14-2)7-8-12-5-3-4-6-13(12)9-10-15/h3-6,14-15H,1,7-10H2,2H3
InChIKeyRRDLEKVOOWJHPW-UHFFFAOYSA-N
XLogP2.82
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;N-methyl-4-phenylbut-1-en-2-amine
CID 143280576
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
2-[2-(2-sulfanylethyl)phenyl]ethanol
CID 140853248
[4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol
CID 170234033
2-(1-prop-1-en-2-ylnaphthalen-2-yl)ethanethiol
CID 130240545
5-[8-[1-(ethenylamino)ethenyl]naphthalen-1-yl]-N-methylpent-1-en-2-amine
CID 166847821
1-(3-bromobut-3-enyl)-2-methylbenzene
CID 24721733
6-(2-benzylphenyl)hexane-1-thiol
CID 10850649
2-(2-acetamidophenyl)ethanethioic S-acid
CID 21276599
2-(2-benzylphenyl)ethanol;ethane
CID 145371338
ethane;(2-propylphenyl)methanethiol
CID 142320785
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol?
The IUPAC name of 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol (CID 170232845) is 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol.
What is the SMILES notation for 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol?
The canonical SMILES for 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol is C=C(CCc1ccccc1CCS)NC.
What is the InChIKey of 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol?
The InChIKey is RRDLEKVOOWJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-11(14-2)7-8-12-5-3-4-6-13(12)9-10-15/h3-6,14-15H,1,7-10H2,2H3.
What are the key properties of 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol?
2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol has a molecular weight of 221.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methylamino)but-3-enyl]phenyl]ethanethiol is sourced from PubChem (CID 170232845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).