N,N-diethyl-2-propylsulfanylethynamine

C9H17NS — CID 13302078

IUPACN,N-diethyl-2-propylsulfanylethynamine
SMILESCCCSC#CN(CC)CC
InChIInChI=1S/C9H17NS/c1-4-8-11-9-7-10(5-2)6-3/h4-6,8H2,1-3H3
InChIKeyHFFJSORFZPDMFZ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.39
Rot. Bonds4

About N,N-diethyl-2-propylsulfanylethynamine

N,N-diethyl-2-propylsulfanylethynamine (PubChem CID 13302078) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N,N-diethyl-2-propylsulfanylethynamine.

Molecular Properties

Compound NameN,N-diethyl-2-propylsulfanylethynamine
PubChem CID13302078
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN,N-diethyl-2-propylsulfanylethynamine
SMILESCCCSC#CN(CC)CC
InChIInChI=1S/C9H17NS/c1-4-8-11-9-7-10(5-2)6-3/h4-6,8H2,1-3H3
InChIKeyHFFJSORFZPDMFZ-UHFFFAOYSA-N
XLogP2.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diethyl(2-(methylsulfanyl)ethyl)amine
CID 23279044
[2-(Methylsulfanyl)ethyl]bis(propan-2-yl)amine
CID 13829095
3-(Diethylamino)propyl thiocyanate
CID 44385370
N-ethyl-N-(pentylsulfanylmethyl)ethanamine
CID 328287
Isobutyl 2-diethylaminoethyl sulfide
CID 58756929
Butyl 2-diethylaminoethyl sulfide
CID 85979176
(2-(But-3-yn-1-ylsulfanyl)ethyl)diethylamine
CID 65668588
Tris(2-methylthioethyl)amine
CID 5260340
Butylthiocholinjodid
CID 85727713
Butyl thiocholine chloride
CID 85868792
3-methylsulfanyl-N,N-bis(3-methylsulfanylpropyl)propan-1-amine
CID 373739
N-ethyl-N-(propylsulfanylmethyl)ethanamine
CID 328273

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-propylsulfanylethynamine?
The IUPAC name of N,N-diethyl-2-propylsulfanylethynamine (CID 13302078) is N,N-diethyl-2-propylsulfanylethynamine.
What is the SMILES notation for N,N-diethyl-2-propylsulfanylethynamine?
The canonical SMILES for N,N-diethyl-2-propylsulfanylethynamine is CCCSC#CN(CC)CC.
What is the InChIKey of N,N-diethyl-2-propylsulfanylethynamine?
The InChIKey is HFFJSORFZPDMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-8-11-9-7-10(5-2)6-3/h4-6,8H2,1-3H3.
What are the key properties of N,N-diethyl-2-propylsulfanylethynamine?
N,N-diethyl-2-propylsulfanylethynamine has a molecular weight of 171.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-propylsulfanylethynamine is sourced from PubChem (CID 13302078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).