2-butylsulfanyl-N,N-diethylethynamine

C10H19NS — CID 134987488

IUPAC2-butylsulfanyl-N,N-diethylethynamine
SMILESCCCCSC#CN(CC)CC
InChIInChI=1S/C10H19NS/c1-4-7-9-12-10-8-11(5-2)6-3/h4-7,9H2,1-3H3
InChIKeySAJWKLGLOPJJDK-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.78
Rot. Bonds5

About 2-butylsulfanyl-N,N-diethylethynamine

2-butylsulfanyl-N,N-diethylethynamine (PubChem CID 134987488) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 2-butylsulfanyl-N,N-diethylethynamine.

Molecular Properties

Compound Name2-butylsulfanyl-N,N-diethylethynamine
PubChem CID134987488
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name2-butylsulfanyl-N,N-diethylethynamine
SMILESCCCCSC#CN(CC)CC
InChIInChI=1S/C10H19NS/c1-4-7-9-12-10-8-11(5-2)6-3/h4-7,9H2,1-3H3
InChIKeySAJWKLGLOPJJDK-UHFFFAOYSA-N
XLogP2.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.78
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 2-butylsulfanyl-N,N-diethylethynamine?
The IUPAC name of 2-butylsulfanyl-N,N-diethylethynamine (CID 134987488) is 2-butylsulfanyl-N,N-diethylethynamine.
What is the SMILES notation for 2-butylsulfanyl-N,N-diethylethynamine?
The canonical SMILES for 2-butylsulfanyl-N,N-diethylethynamine is CCCCSC#CN(CC)CC.
What is the InChIKey of 2-butylsulfanyl-N,N-diethylethynamine?
The InChIKey is SAJWKLGLOPJJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-4-7-9-12-10-8-11(5-2)6-3/h4-7,9H2,1-3H3.
What are the key properties of 2-butylsulfanyl-N,N-diethylethynamine?
2-butylsulfanyl-N,N-diethylethynamine has a molecular weight of 185.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N,N-diethylethynamine is sourced from PubChem (CID 134987488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).