N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine

C9H19NS — CID 89177780

IUPACN-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(C)SC=C(C)C
InChIInChI=1S/C9H19NS/c1-5-6-10-9(4)11-7-8(2)3/h7,9-10H,5-6H2,1-4H3
InChIKeyBIHUIWFBTZBJRF-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.99
Rot. Bonds5

About N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine

N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine (PubChem CID 89177780) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine
PubChem CID89177780
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC NameN-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(C)SC=C(C)C
InChIInChI=1S/C9H19NS/c1-5-6-10-9(4)11-7-8(2)3/h7,9-10H,5-6H2,1-4H3
InChIKeyBIHUIWFBTZBJRF-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine (CID 89177780) is N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine is CCCNC(C)SC=C(C)C.
What is the InChIKey of N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine?
The InChIKey is BIHUIWFBTZBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-5-6-10-9(4)11-7-8(2)3/h7,9-10H,5-6H2,1-4H3.
What are the key properties of N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine?
N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 89177780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).