2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine

C10H17NS — CID 74033311

IUPAC2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine
SMILESC#CC=CSCCN(CC)CC
InChIInChI=1S/C10H17NS/c1-4-7-9-12-10-8-11(5-2)6-3/h1,7,9H,5-6,8,10H2,2-3H3
InChIKeyCHOOHVCUHACOQK-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.21
Rot. Bonds6

About 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine

2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine (PubChem CID 74033311) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine
PubChem CID74033311
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine
SMILESC#CC=CSCCN(CC)CC
InChIInChI=1S/C10H17NS/c1-4-7-9-12-10-8-11(5-2)6-3/h1,7,9H,5-6,8,10H2,2-3H3
InChIKeyCHOOHVCUHACOQK-UHFFFAOYSA-N
XLogP2.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine?
The IUPAC name of 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine (CID 74033311) is 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine is C#CC=CSCCN(CC)CC.
What is the InChIKey of 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine?
The InChIKey is CHOOHVCUHACOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-4-7-9-12-10-8-11(5-2)6-3/h1,7,9H,5-6,8,10H2,2-3H3.
What are the key properties of 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine?
2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine has a molecular weight of 183.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-3-ynylsulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 74033311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).