N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine

C12H17NS — CID 126627547

IUPACN-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine
SMILESC=C(C)c1ccc(C(C)SNC)cc1
InChIInChI=1S/C12H17NS/c1-9(2)11-5-7-12(8-6-11)10(3)14-13-4/h5-8,10,13H,1H2,2-4H3
InChIKeyMRDGSMQOZDXYCK-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.65
Rot. Bonds4

About N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine

N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine (PubChem CID 126627547) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine.

Molecular Properties

Compound NameN-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine
PubChem CID126627547
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine
SMILESC=C(C)c1ccc(C(C)SNC)cc1
InChIInChI=1S/C12H17NS/c1-9(2)11-5-7-12(8-6-11)10(3)14-13-4/h5-8,10,13H,1H2,2-4H3
InChIKeyMRDGSMQOZDXYCK-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine?
The IUPAC name of N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine (CID 126627547) is N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine.
What is the SMILES notation for N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine?
The canonical SMILES for N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine is C=C(C)c1ccc(C(C)SNC)cc1.
What is the InChIKey of N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine?
The InChIKey is MRDGSMQOZDXYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-9(2)11-5-7-12(8-6-11)10(3)14-13-4/h5-8,10,13H,1H2,2-4H3.
What are the key properties of N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine?
N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine has a molecular weight of 207.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine is sourced from PubChem (CID 126627547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).