N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine

C12H21NS — CID 166901383

IUPACN-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine
SMILESC=CCCN(CC#CSCC)CCC
InChIInChI=1S/C12H21NS/c1-4-7-10-13(9-5-2)11-8-12-14-6-3/h4H,1,5-7,9-11H2,2-3H3
InChIKeyCJCYQDGTLQPTJB-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.99
Rot. Bonds7

About N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine

N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine (PubChem CID 166901383) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound NameN-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine
PubChem CID166901383
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine
SMILESC=CCCN(CC#CSCC)CCC
InChIInChI=1S/C12H21NS/c1-4-7-10-13(9-5-2)11-8-12-14-6-3/h4H,1,5-7,9-11H2,2-3H3
InChIKeyCJCYQDGTLQPTJB-UHFFFAOYSA-N
XLogP2.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-ethylsulfanylprop-2-yn-1-amine
CID 134987477
N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane
CID 176957810
N-prop-2-enyl-N-propylpropan-1-amine
CID 527008
1-[but-3-enyl(propyl)amino]-3-methoxypropan-2-ol
CID 90250583
N-but-3-enyl-N-ethyl-3,3-dimethylbutan-1-amine
CID 89010873
2-methyl-N,N-dipropylhex-5-en-1-amine
CID 143366711
ethane;pent-1-ene;propane
CID 162735255
(111C)pent-1-ene
CID 177423582
3-[bis(but-3-enyl)amino]propanenitrile
CID 139265602
N-methyl-N-propylpent-4-en-1-amine
CID 91551262
ethane;ethene;2-methylprop-1-ene;pent-1-ene
CID 172567576
(4S)-1-(diethylamino)-4-methyloct-7-en-2-yn-4-ol
CID 2054254

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine?
The IUPAC name of N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine (CID 166901383) is N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine is C=CCCN(CC#CSCC)CCC.
What is the InChIKey of N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine?
The InChIKey is CJCYQDGTLQPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-4-7-10-13(9-5-2)11-8-12-14-6-3/h4H,1,5-7,9-11H2,2-3H3.
What are the key properties of N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine?
N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine has a molecular weight of 211.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylprop-2-ynyl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 166901383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).