N-ethyl-3-prop-2-enylsulfanylpropan-1-amine

C8H17NS — CID 13493114

IUPACN-ethyl-3-prop-2-enylsulfanylpropan-1-amine
SMILESC=CCSCCCNCC
InChIInChI=1S/C8H17NS/c1-3-7-10-8-5-6-9-4-2/h3,9H,1,4-8H2,2H3
InChIKeyBNHNKXRXUDMFDH-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.91
Rot. Bonds7

About N-ethyl-3-prop-2-enylsulfanylpropan-1-amine

N-ethyl-3-prop-2-enylsulfanylpropan-1-amine (PubChem CID 13493114) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is N-ethyl-3-prop-2-enylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-prop-2-enylsulfanylpropan-1-amine
PubChem CID13493114
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC NameN-ethyl-3-prop-2-enylsulfanylpropan-1-amine
SMILESC=CCSCCCNCC
InChIInChI=1S/C8H17NS/c1-3-7-10-8-5-6-9-4-2/h3,9H,1,4-8H2,2H3
InChIKeyBNHNKXRXUDMFDH-UHFFFAOYSA-N
XLogP1.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-3-prop-2-enylsulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427514
N-ethyl-3-prop-2-enylsulfinylpropan-1-amine
CID 13493121
Ethyl (3-propylthio)propylamine
CID 15066865
N-(3-methylsulfanylpropyl)but-3-en-1-amine
CID 57591259
N-(2-ethylsulfanylethyl)-2-methylprop-2-en-1-amine
CID 60061029
N-(2-propylsulfanylethyl)propan-1-amine
CID 61385649
N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 62576296
2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63967567
N-(2-methylsulfanylethyl)but-3-en-1-amine
CID 64314910
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
(6Z)-2,3-dimethyl-3,4,5,8-tetrahydro-2H-1,4-thiazocine
CID 68318458
(2E,4Z,6E)-N-methyl-7-propylsulfanylocta-2,4,6-trien-1-amine
CID 88269467

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-prop-2-enylsulfanylpropan-1-amine?
The IUPAC name of N-ethyl-3-prop-2-enylsulfanylpropan-1-amine (CID 13493114) is N-ethyl-3-prop-2-enylsulfanylpropan-1-amine.
What is the SMILES notation for N-ethyl-3-prop-2-enylsulfanylpropan-1-amine?
The canonical SMILES for N-ethyl-3-prop-2-enylsulfanylpropan-1-amine is C=CCSCCCNCC.
What is the InChIKey of N-ethyl-3-prop-2-enylsulfanylpropan-1-amine?
The InChIKey is BNHNKXRXUDMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-3-7-10-8-5-6-9-4-2/h3,9H,1,4-8H2,2H3.
What are the key properties of N-ethyl-3-prop-2-enylsulfanylpropan-1-amine?
N-ethyl-3-prop-2-enylsulfanylpropan-1-amine has a molecular weight of 159.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-prop-2-enylsulfanylpropan-1-amine is sourced from PubChem (CID 13493114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).